iterations/neb1_max1_image02_iter10_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 05:40:27
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.416 0.916 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.79
4 0.166 0.916 1.000- 6 2.77 8 2.77 12 2.77 2 2.77 3 2.77 9 2.77 32 2.79 26 2.79
23 2.79
5 0.916 0.416 1.000- 8 2.77 16 2.77 7 2.77 6 2.77 10 2.77 1 2.77 18 2.79 24 2.79
20 2.80
6 0.916 0.166 1.000- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.79 29 2.79
24 2.80
7 0.666 0.416 1.000- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.79 29 2.79
18 2.79
8 0.166 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.79
22 2.80
9 0.916 0.916 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.79 32 2.79
28 2.79
10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.80
11 0.666 0.916 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 2 2.77 13 2.77 30 2.79 21 2.79
17 2.79
12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.79
13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.79
14 0.416 0.416 1.000- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.77 25 2.79 31 2.79
27 2.79
15 0.416 0.166 1.000- 11 2.77 8 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.80
16 0.166 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.79
22 2.80
17 0.749 0.749 0.078- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.79
18 0.749 0.499 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 29 2.77 25 2.77
20 2.77 5 2.79 1 2.79 7 2.79
19 0.499 0.749 0.079- 45 2.76 38 2.76 41 2.77 17 2.77 21 2.77 25 2.77 18 2.77 26 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.999 0.499 0.079- 36 2.76 24 2.76 22 2.77 27 2.77 34 2.77 28 2.77 18 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.499 0.999 0.078- 37 2.76 39 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.249 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.80 8 2.80 15 2.80
23 0.249 0.999 0.078- 46 2.76 45 2.77 39 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.79 2 2.79 4 2.79
24 1.000 0.250 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.79 5 2.79 35 2.79 6 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 26 2.77 29 2.77 31 2.77
27 2.77 3 2.79 14 2.79 7 2.79
26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.76 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.79
27 0.249 0.499 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 34 2.77 33 2.77 25 2.77
26 2.78 16 2.79 14 2.79 12 2.79
28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.79
29 0.749 0.249 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.79 7 2.79
30 0.749 0.999 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77
28 2.78 13 2.79 9 2.79 11 2.79
31 0.499 0.249 0.078- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.79 13 2.79
32 0.999 1.000 0.078- 47 2.76 46 2.77 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.79 4 2.79 9 2.79
33 0.332 0.333 0.157- 35 2.75 49 2.76 34 2.76 22 2.76 39 2.77 27 2.77 31 2.78 37 2.78
43 2.78 42 2.79 50 2.80 51 2.84
34 0.083 0.582 0.157- 35 2.76 33 2.76 20 2.77 27 2.77 36 2.77 43 2.78 40 2.78 47 2.78
28 2.78 53 2.78 55 2.80 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 57 2.79 24 2.79 51 2.81
36 0.833 0.582 0.156- 20 2.76 18 2.77 17 2.77 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.80
37 0.583 0.082 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.583 0.832 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.333 0.082 0.156- 22 2.76 21 2.76 23 2.77 45 2.77 46 2.77 38 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.833 0.833 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.80 54 2.81 56 2.81
41 0.583 0.582 0.156- 18 2.76 25 2.77 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 64 2.80 62 2.80
42 0.583 0.332 0.156- 29 2.75 31 2.76 49 2.76 25 2.76 48 2.76 37 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.76 18 2.77 48 2.77 36 2.77 42 2.77 41 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.333 0.832 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.76 44 2.76 23 2.76 32 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.082 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.81 63 2.81
48 0.833 0.082 0.156- 47 2.76 42 2.76 32 2.77 30 2.77 29 2.77 40 2.77 44 2.77 46 2.77
37 2.77 59 2.80 54 2.80 52 2.80
49 0.418 0.415 0.233- 66 2.64 33 2.76 60 2.76 42 2.76 52 2.77 62 2.77 43 2.77 50 2.79
53 2.80 51 2.80
50 0.418 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 39 2.79 49 2.79 51 2.80
33 2.80
51 0.165 0.415 0.237- 68 2.66 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 49 2.80 53 2.81
35 2.81 33 2.84 34 2.84
52 0.667 0.165 0.236- 54 2.76 59 2.77 49 2.77 50 2.77 56 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.166 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.79 43 2.79 55 2.80 49 2.80
51 2.81
54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 58 2.79 36 2.79 34 2.80 53 2.80
40 2.80
56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.77 50 2.78 51 2.79 35 2.79 46 2.80 58 2.80
39 2.80
58 0.914 0.415 0.235- 60 2.75 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 44 2.80 57 2.80
36 2.80
59 0.916 0.165 0.235- 58 2.76 57 2.77 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.667 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 41 2.80 44 2.80
42 2.81
61 0.417 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.417 0.665 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 49 2.77 60 2.77 41 2.80 45 2.81
43 2.82
63 0.167 0.915 0.235- 53 2.75 57 2.75 61 2.77 62 2.77 59 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.666 0.665 0.235- 62 2.76 58 2.76 55 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.491 0.357 0.326- 69 0.99 66 1.56 67 2.33
66 0.406 0.517 0.316- 69 0.99 65 1.56 67 2.27 49 2.64
67 0.252 0.440 0.322- 70 1.00 68 1.58 66 2.27 65 2.33 51 2.71
68 0.087 0.531 0.320- 70 0.98 67 1.58 51 2.66
69 0.401 0.441 0.332- 65 0.99 66 0.99
70 0.165 0.436 0.315- 68 0.98 67 1.00
71 0.545 0.460 0.404-
72 0.291 0.590 0.424-
73 0.414 0.460 0.412-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665607660 0.666090400 0.999761350
0.415729330 0.915971740 0.999721970
0.415718470 0.666110910 0.999739490
0.165646160 0.916114340 0.999628770
0.915695520 0.416004940 0.999895690
0.915624760 0.166075670 0.999720870
0.665750070 0.415985520 0.999678610
0.165671570 0.166105780 0.999923120
0.915548830 0.916185510 0.999637710
0.915586760 0.666082970 0.999794380
0.665677020 0.916029970 0.999677620
0.165620300 0.666117250 0.999726920
0.665823470 0.165941440 0.999702670
0.415746830 0.415965250 0.999727530
0.415717070 0.165956310 0.999864450
0.165646580 0.415979910 0.999867840
0.749125100 0.749158490 0.078432050
0.749187570 0.499346560 0.078439390
0.499161320 0.749256760 0.078514220
0.999466810 0.499089730 0.078778170
0.499032820 0.999241010 0.078445910
0.248936070 0.249648360 0.078845170
0.249223820 0.999394070 0.078393390
0.999571590 0.249685570 0.078712550
0.499153870 0.499309730 0.078293980
0.249121490 0.749396320 0.078294460
0.248973600 0.499174480 0.078512970
0.999206080 0.748993810 0.078359320
0.749305860 0.249246800 0.078415130
0.749052000 0.999440880 0.078396080
0.498680170 0.249435240 0.078449260
0.999023510 0.999618890 0.078305150
0.331541370 0.332596510 0.156513790
0.083017970 0.581820300 0.156564960
0.083569320 0.333054230 0.157329720
0.832602400 0.582242830 0.156156280
0.582893640 0.082456720 0.155934870
0.582998190 0.832238400 0.156021260
0.332848710 0.081872760 0.156149160
0.832911260 0.832536240 0.155777480
0.583029470 0.581833180 0.156062210
0.583494600 0.331566680 0.155581450
0.332805050 0.582852100 0.155659370
0.833386580 0.331921110 0.155931270
0.332526560 0.832457120 0.155951470
0.082559560 0.082690720 0.155938430
0.082105940 0.833040710 0.155564130
0.832866550 0.082366010 0.156161480
0.417991710 0.414895290 0.233319780
0.417960240 0.162952070 0.235024980
0.165463740 0.415012610 0.237358690
0.666928230 0.164659080 0.235519820
0.166215550 0.667536860 0.234421190
0.916276770 0.915468320 0.235240950
0.914335810 0.666992350 0.234983670
0.666580410 0.914983990 0.235234580
0.166693640 0.163105310 0.235319080
0.914380650 0.415299980 0.235351730
0.916387710 0.164937140 0.235369370
0.666900630 0.414978550 0.235261120
0.416772400 0.914485610 0.235305790
0.416849450 0.665484330 0.235454250
0.166524910 0.915110660 0.235129710
0.666031030 0.665260110 0.235376430
0.490661250 0.356841360 0.325727500
0.406239070 0.517095010 0.316406830
0.251795830 0.439863510 0.322286230
0.087346480 0.530739870 0.320043130
0.400517910 0.440805970 0.332263090
0.165288550 0.435803290 0.315269350
0.545321540 0.459915810 0.404394490
0.290715410 0.590377550 0.424453960
0.413796020 0.460014570 0.412312150
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66560766 0.66609040 0.99976135
0.41572933 0.91597174 0.99972197
0.41571847 0.66611091 0.99973949
0.16564616 0.91611434 0.99962877
0.91569552 0.41600494 0.99989569
0.91562476 0.16607567 0.99972087
0.66575007 0.41598552 0.99967861
0.16567157 0.16610578 0.99992312
0.91554883 0.91618551 0.99963771
0.91558676 0.66608297 0.99979438
0.66567702 0.91602997 0.99967762
0.16562030 0.66611725 0.99972692
0.66582347 0.16594144 0.99970267
0.41574683 0.41596525 0.99972753
0.41571707 0.16595631 0.99986445
0.16564658 0.41597991 0.99986784
0.74912510 0.74915849 0.07843205
0.74918757 0.49934656 0.07843939
0.49916132 0.74925676 0.07851422
0.99946681 0.49908973 0.07877817
0.49903282 0.99924101 0.07844591
0.24893607 0.24964836 0.07884517
0.24922382 0.99939407 0.07839339
0.99957159 0.24968557 0.07871255
0.49915387 0.49930973 0.07829398
0.24912149 0.74939632 0.07829446
0.24897360 0.49917448 0.07851297
0.99920608 0.74899381 0.07835932
0.74930586 0.24924680 0.07841513
0.74905200 0.99944088 0.07839608
0.49868017 0.24943524 0.07844926
0.99902351 0.99961889 0.07830515
0.33154137 0.33259651 0.15651379
0.08301797 0.58182030 0.15656496
0.08356932 0.33305423 0.15732972
0.83260240 0.58224283 0.15615628
0.58289364 0.08245672 0.15593487
0.58299819 0.83223840 0.15602126
0.33284871 0.08187276 0.15614916
0.83291126 0.83253624 0.15577748
0.58302947 0.58183318 0.15606221
0.58349460 0.33156668 0.15558145
0.33280505 0.58285210 0.15565937
0.83338658 0.33192111 0.15593127
0.33252656 0.83245712 0.15595147
0.08255956 0.08269072 0.15593843
0.08210594 0.83304071 0.15556413
0.83286655 0.08236601 0.15616148
0.41799171 0.41489529 0.23331978
0.41796024 0.16295207 0.23502498
0.16546374 0.41501261 0.23735869
0.66692823 0.16465908 0.23551982
0.16621555 0.66753686 0.23442119
0.91627677 0.91546832 0.23524095
0.91433581 0.66699235 0.23498367
0.66658041 0.91498399 0.23523458
0.16669364 0.16310531 0.23531908
0.91438065 0.41529998 0.23535173
0.91638771 0.16493714 0.23536937
0.66690063 0.41497855 0.23526112
0.41677240 0.91448561 0.23530579
0.41684945 0.66548433 0.23545425
0.16652491 0.91511066 0.23512971
0.66603103 0.66526011 0.23537643
0.49066125 0.35684136 0.32572750
0.40623907 0.51709501 0.31640683
0.25179583 0.43986351 0.32228623
0.08734648 0.53073987 0.32004313
0.40051791 0.44080597 0.33226309
0.16528855 0.43580329 0.31526935
0.54532154 0.45991581 0.40439449
0.29071541 0.59037755 0.42445396
0.41379602 0.46001457 0.41231215
position of ions in cartesian coordinates (Angst):
11.07196425 6.39549160 29.04547688
9.68679291 8.79473653 29.04433280
8.30158151 6.39568853 29.04484180
6.91493634 8.79610570 29.04162511
12.45832709 3.99428681 29.04937978
11.07207220 1.59458169 29.04430084
9.68709926 3.99410035 29.04307309
2.75758318 1.59487079 29.05017669
15.22942669 8.79678905 29.04188484
13.84341631 6.39542026 29.04643648
12.45826072 8.79529562 29.04304432
5.52880329 6.39574940 29.04447661
8.30180621 1.59329287 29.04377209
6.91522600 3.99390573 29.04449433
5.52898402 1.59343565 29.04847219
4.14247084 3.99404648 29.04857067
12.45839754 7.19307294 2.27864009
11.07427022 4.79449446 2.27885334
9.68761889 7.19401648 2.28102733
13.84766737 4.79202849 2.28869571
11.07196939 9.59424950 2.27904276
4.14384246 2.39700796 2.29064222
8.30321050 9.59571911 2.27751693
12.46626959 2.39736523 2.28678929
8.30196745 4.79414083 2.27462883
6.91622597 7.19535647 2.27464277
5.52749410 4.79284222 2.28099101
15.23010743 7.19149176 2.27652711
9.68916620 2.39315236 2.27814853
13.84501498 9.59616856 2.27759508
6.91154887 2.39496168 2.27914008
16.61741087 9.59787773 2.27495334
5.51949807 3.19343769 4.54710284
4.14570361 5.58636912 4.54858945
2.77279412 3.19783250 4.57080757
12.45861341 5.59042606 4.53671631
6.91957812 0.79171125 4.53028381
11.07711444 7.99076777 4.53279365
4.14411787 0.78610433 4.53650945
13.84952668 7.99362749 4.52571126
9.68935244 5.58649279 4.53398335
8.30716949 3.18354974 4.52001611
6.92078768 5.59627599 4.52227987
11.07966162 3.18695281 4.53017923
8.30137302 7.99286781 4.53076608
1.37372144 0.79395801 4.53038724
5.52821978 7.99847117 4.51951292
9.69049990 0.79084029 4.53686738
6.93418349 3.98363247 6.77850197
5.53719997 1.56459032 6.82804214
4.13508153 3.98475892 6.89584204
8.30694587 1.58098024 6.84241843
5.54327230 6.40937984 6.81050058
15.23352158 8.78990292 6.83431658
13.83458826 6.40415171 6.82684198
12.46247818 8.78525261 6.83413152
2.75228181 1.56606166 6.83658645
12.43984135 3.98751811 6.83753501
11.07421956 1.58365005 6.83804750
9.69427332 3.98443189 6.83490257
9.69011903 8.78046739 6.83620034
8.31064716 6.38967240 6.84051346
6.91911510 8.78646883 6.83108479
11.07205544 6.38751954 6.83825261
7.41804436 3.42622551 9.46316896
7.37042218 4.96490686 9.19238103
5.22999649 4.22336575 9.36319177
3.91053156 5.09591848 9.29802431
6.88408778 4.23241482 9.65304360
4.24839131 4.18438140 9.15933449
8.59544557 4.41589865 11.74863462
6.49586101 5.66853187 12.33141057
7.13778277 4.41684690 11.97866173
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4730 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4216125E+04 (-0.2538219E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14399.488389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64113385
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -400370.70431685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66121520
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00210173
eigenvalues EBANDS = 2460.33367588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.12534473 eV
energy without entropy = 4216.12744646 energy(sigma->0) = 4216.12604531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4321950E+04 (-0.3924708E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14399.488389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64113385
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -400370.70431685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66121520
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00357478
eigenvalues EBANDS = -1861.62169023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.82434487 eV
energy without entropy = -105.82791965 energy(sigma->0) = -105.82553647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3211823E+03 (-0.3005074E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14399.488389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64113385
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -400370.70431685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66121520
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01475467
eigenvalues EBANDS = -2182.81516403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.00663879 eV
energy without entropy = -427.02139346 energy(sigma->0) = -427.01155701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8524644E+01 (-0.8417126E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14399.488389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64113385
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -400370.70431685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66121520
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01483717
eigenvalues EBANDS = -2191.33989006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.53128230 eV
energy without entropy = -435.54611948 energy(sigma->0) = -435.53622803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2919146E+00 (-0.2912126E+00)
number of electron 674.0000009 magnetization 69.8793041
augmentation part 188.3503270 magnetization 53.6188074
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14399.488389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99642E+01 rms(broyden)= 0.99638E+01
rms(prec ) = 0.10039E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64113385
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -400370.70431685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66121520
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01488838
eigenvalues EBANDS = -2191.63185583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.82319687 eV
energy without entropy = -435.83808526 energy(sigma->0) = -435.82815967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.4680696E+02 (-0.1073662E+02)
number of electron 674.0000009 magnetization 67.2467572
augmentation part 199.6773500 magnetization 50.6178950
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.855555 electrons x Angstroem
Tr[quadrupol] -14386.520402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021414 eV
added-field ion interaction 43.420445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73376E+01 rms(broyden)= 0.73368E+01
rms(prec ) = 0.78793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8655
0.8655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.05122591
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399510.34442814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.48724120
PAW double counting = 52080.38683205 -50372.42127055
entropy T*S EENTRO = 0.01864401
eigenvalues EBANDS = -2963.53829815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01623900 eV
energy without entropy = -389.03488301 energy(sigma->0) = -389.02245367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11383
total energy-change (2. order) :-0.4175268E+03 (-0.4337678E+02)
number of electron 674.0000009 magnetization 65.7664229
augmentation part 181.1398000 magnetization 46.3958287
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.804058 electrons x Angstroem
Tr[quadrupol] -14389.994342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.354359 eV
added-field ion interaction -487.418943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14794E+02 rms(broyden)= 0.14793E+02
rms(prec ) = 0.20029E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5880
1.0253 0.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 864.87889307
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -400446.96574113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.13496889
PAW double counting = 55827.75120633 -54150.82534765
entropy T*S EENTRO = 0.00366869
eigenvalues EBANDS = -1871.86449562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -806.54303276 eV
energy without entropy = -806.54670146 energy(sigma->0) = -806.54425566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10026
total energy-change (2. order) : 0.3112699E+03 (-0.1170314E+02)
number of electron 674.0000009 magnetization 62.7648605
augmentation part 195.6734679 magnetization 50.8758433
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.250098 electrons x Angstroem
Tr[quadrupol] -14405.262580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.148116 eV
added-field ion interaction 120.908638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89838E+01 rms(broyden)= 0.89835E+01
rms(prec ) = 0.10194E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6283
1.3939 0.3423 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1474.41271773
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -400153.33514799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.69584384
PAW double counting = 57684.59536154 -56031.41574795
entropy T*S EENTRO = -0.00759481
eigenvalues EBANDS = -2439.56237528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.27312826 eV
energy without entropy = -495.26553344 energy(sigma->0) = -495.27059665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.9043158E+02 (-0.7034057E+01)
number of electron 674.0000010 magnetization 60.2209109
augmentation part 201.0179117 magnetization 48.5397051
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.002195 electrons x Angstroem
Tr[quadrupol] -14378.093087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.124505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53299E+01 rms(broyden)= 0.53297E+01
rms(prec ) = 0.69044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
1.7643 0.5922 0.3777 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52768970
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399459.96346756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.14405351
PAW double counting = 60633.68535503 -59012.82727785
entropy T*S EENTRO = -0.01030569
eigenvalues EBANDS = -2894.74141141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.84154960 eV
energy without entropy = -404.83124391 energy(sigma->0) = -404.83811437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) : 0.1092972E+02 (-0.4062677E+01)
number of electron 674.0000010 magnetization 58.6325931
augmentation part 200.2954739 magnetization 43.7784460
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.096585 electrons x Angstroem
Tr[quadrupol] -14400.486186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.128595 eV
added-field ion interaction -93.893462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45269E+01 rms(broyden)= 0.45267E+01
rms(prec ) = 0.63218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6825
1.9075 0.5950 0.3937 0.3937 0.1228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1259.63013885
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -400014.51227649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97478639
PAW double counting = 61399.81401778 -59774.32747027
entropy T*S EENTRO = -0.01997571
eigenvalues EBANDS = -2242.81486974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.91183453 eV
energy without entropy = -393.89185882 energy(sigma->0) = -393.90517596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) : 0.1281588E+02 (-0.2086874E+01)
number of electron 674.0000009 magnetization 57.0660417
augmentation part 199.7515737 magnetization 40.5748786
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.699101 electrons x Angstroem
Tr[quadrupol] -14414.114429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014298 eV
added-field ion interaction -25.051006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39685E+01 rms(broyden)= 0.39682E+01
rms(prec ) = 0.49595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6635
2.1561 0.6385 0.4213 0.4213 0.1240 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.58689056
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -400257.19351154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.97296371
PAW double counting = 61868.02349709 -60243.87651425
entropy T*S EENTRO = -0.01586561
eigenvalues EBANDS = -2056.93722844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.09595382 eV
energy without entropy = -381.08008820 energy(sigma->0) = -381.09066528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10002
total energy-change (2. order) : 0.5927456E+01 (-0.7487604E+00)
number of electron 674.0000009 magnetization 55.9760505
augmentation part 200.6548814 magnetization 40.2125689
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.245061 electrons x Angstroem
Tr[quadrupol] -14404.756820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001757 eV
added-field ion interaction 9.512476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25852E+01 rms(broyden)= 0.25843E+01
rms(prec ) = 0.32113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6394
2.0809 0.6126 0.6126 0.3971 0.3971 0.1235 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.16291434
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -400043.76837663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.11420498
PAW double counting = 62509.95599046 -60893.93112402
entropy T*S EENTRO = -0.00460921
eigenvalues EBANDS = -2288.04131263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.16849803 eV
energy without entropy = -375.16388883 energy(sigma->0) = -375.16696163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.5023611E+00 (-0.2931894E+00)
number of electron 674.0000009 magnetization 55.3091527
augmentation part 200.9001155 magnetization 39.3589884
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.494041 electrons x Angstroem
Tr[quadrupol] -14399.781428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007140 eV
added-field ion interaction 16.229016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21690E+01 rms(broyden)= 0.21689E+01
rms(prec ) = 0.27407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5988
2.0837 0.5702 0.5702 0.4344 0.4344 0.1236 0.3450 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.87407066
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399937.55397364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.75704030
PAW double counting = 62269.88893220 -60651.82689902
entropy T*S EENTRO = -0.00378278
eigenvalues EBANDS = -2402.14533931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66613691 eV
energy without entropy = -374.66235413 energy(sigma->0) = -374.66487599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) : 0.5008877E+00 (-0.1157902E+00)
number of electron 674.0000009 magnetization 53.7163671
augmentation part 200.9392050 magnetization 37.7773744
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.562040 electrons x Angstroem
Tr[quadrupol] -14396.872991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009241 eV
added-field ion interaction 21.816594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14053E+01 rms(broyden)= 0.14053E+01
rms(prec ) = 0.16368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6334
2.1214 0.8241 0.8241 0.5405 0.4086 0.4086 0.1236 0.2493 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.45954733
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399875.37044761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.02679642
PAW double counting = 62247.62900120 -60629.39960797
entropy T*S EENTRO = -0.01159477
eigenvalues EBANDS = -2467.84275852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.16524926 eV
energy without entropy = -374.15365449 energy(sigma->0) = -374.16138433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.4834614E+01 (-0.1416448E+00)
number of electron 674.0000010 magnetization 51.4351117
augmentation part 201.0969954 magnetization 35.6340022
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.698561 electrons x Angstroem
Tr[quadrupol] -14390.431543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014276 eV
added-field ion interaction 25.031667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13484E+01 rms(broyden)= 0.13483E+01
rms(prec ) = 0.15489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6394
2.0445 0.9815 0.9815 0.5476 0.5476 0.3585 0.3585 0.1236 0.2418 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.66958618
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399758.83610474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.13302932
PAW double counting = 62305.04653487 -60687.71379105
entropy T*S EENTRO = -0.00825153
eigenvalues EBANDS = -2587.63468105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99986333 eV
energy without entropy = -378.99161180 energy(sigma->0) = -378.99711282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.5579661E+01 (-0.1497840E+00)
number of electron 674.0000010 magnetization 49.1515912
augmentation part 200.8491044 magnetization 33.9210975
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.877415 electrons x Angstroem
Tr[quadrupol] -14389.797185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022522 eV
added-field ion interaction 55.001367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13474E+01 rms(broyden)= 0.13474E+01
rms(prec ) = 0.16289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6491
1.5513 1.5513 0.9686 0.7039 0.7039 0.3690 0.3690 0.1236 0.3511 0.2532
0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.63103966
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399751.04471878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.03042259
PAW double counting = 62220.49541768 -60601.14398578
entropy T*S EENTRO = -0.01997615
eigenvalues EBANDS = -2629.87153803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.57952413 eV
energy without entropy = -384.55954799 energy(sigma->0) = -384.57286542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10838
total energy-change (2. order) :-0.3902280E+01 (-0.1471948E+00)
number of electron 674.0000010 magnetization 47.2358281
augmentation part 200.4535922 magnetization 32.2463845
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.852441 electrons x Angstroem
Tr[quadrupol] -14390.868799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021258 eV
added-field ion interaction 40.719057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93037E+00 rms(broyden)= 0.93034E+00
rms(prec ) = 0.10518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6662
1.8585 1.8585 0.8096 0.6895 0.6895 0.5732 0.3594 0.3594 0.1236 0.2562
0.2250 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.34999336
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399795.13255486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.47251249
PAW double counting = 62090.13450716 -60468.10089529
entropy T*S EENTRO = -0.00589914
eigenvalues EBANDS = -2575.54328258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.48180421 eV
energy without entropy = -388.47590506 energy(sigma->0) = -388.47983782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.2972859E+01 (-0.6089438E-01)
number of electron 674.0000010 magnetization 44.7733376
augmentation part 200.3683741 magnetization 30.2396669
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.949061 electrons x Angstroem
Tr[quadrupol] -14391.499053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026350 eV
added-field ion interaction 62.324166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65416E+00 rms(broyden)= 0.65415E+00
rms(prec ) = 0.70156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
1.9640 1.9640 0.8675 0.6660 0.6660 0.6633 0.3879 0.3879 0.3825 0.1236
0.2504 0.2387 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.95001073
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399798.48608086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.25254410
PAW double counting = 62071.68370046 -60449.28784273
entropy T*S EENTRO = -0.00906542
eigenvalues EBANDS = -2594.90174389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.45466294 eV
energy without entropy = -391.44559752 energy(sigma->0) = -391.45164113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.3154672E+01 (-0.6054786E-01)
number of electron 674.0000010 magnetization 41.3559851
augmentation part 200.4371477 magnetization 27.6602938
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.057393 electrons x Angstroem
Tr[quadrupol] -14390.603974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032709 eV
added-field ion interaction 75.747965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67327E+00 rms(broyden)= 0.67326E+00
rms(prec ) = 0.75301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
2.1083 2.1083 0.8926 0.8926 0.7286 0.7286 0.5673 0.3753 0.3753 0.1236
0.3162 0.2518 0.2325 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.36745092
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399768.01261864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.98447778
PAW double counting = 62092.67650690 -60471.04440587
entropy T*S EENTRO = -0.01282265
eigenvalues EBANDS = -2638.91173762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.60933452 eV
energy without entropy = -394.59651187 energy(sigma->0) = -394.60506030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11593
total energy-change (2. order) :-0.3225663E+01 (-0.9771906E-01)
number of electron 674.0000010 magnetization 38.2213439
augmentation part 200.5104088 magnetization 25.7444932
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.129301 electrons x Angstroem
Tr[quadrupol] -14389.568027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037309 eV
added-field ion interaction 77.529753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75245E+00 rms(broyden)= 0.75245E+00
rms(prec ) = 0.86491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
2.2438 2.2438 1.0623 1.0623 0.7155 0.7155 0.5199 0.3679 0.3679 0.3883
0.1236 0.2985 0.2474 0.2251 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.14463871
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399742.96248672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.86092666
PAW double counting = 62071.54715766 -60450.37561123
entropy T*S EENTRO = -0.01208150
eigenvalues EBANDS = -2666.38135616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.83499793 eV
energy without entropy = -397.82291643 energy(sigma->0) = -397.83097076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11598
total energy-change (2. order) :-0.2508973E+01 (-0.8021346E-01)
number of electron 674.0000010 magnetization 34.3727426
augmentation part 200.4636437 magnetization 23.0186231
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.135847 electrons x Angstroem
Tr[quadrupol] -14389.290829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037743 eV
added-field ion interaction 67.812402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70624E+00 rms(broyden)= 0.70624E+00
rms(prec ) = 0.80907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7687
2.9463 2.1808 1.2764 1.2764 0.6780 0.6780 0.5877 0.5877 0.3717 0.3717
0.1236 0.3412 0.2468 0.2359 0.1913 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.42685395
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399741.76904164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.17212365
PAW double counting = 62028.71497531 -60407.50255886
entropy T*S EENTRO = -0.01411654
eigenvalues EBANDS = -2658.71602113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.34397059 eV
energy without entropy = -400.32985405 energy(sigma->0) = -400.33926508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12096
total energy-change (2. order) :-0.3415507E+01 (-0.1089447E+00)
number of electron 674.0000010 magnetization 27.9648018
augmentation part 200.3170189 magnetization 17.9888755
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.039214 electrons x Angstroem
Tr[quadrupol] -14389.874328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031594 eV
added-field ion interaction 55.841985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64590E+00 rms(broyden)= 0.64589E+00
rms(prec ) = 0.75170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8703
4.5858 2.2142 1.4067 1.4067 0.6821 0.6821 0.6685 0.6685 0.3733 0.3733
0.4329 0.1236 0.3037 0.2517 0.2324 0.1912 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.46258573
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399758.38767810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.67343645
PAW double counting = 61948.82548924 -60327.15540170
entropy T*S EENTRO = -0.01890244
eigenvalues EBANDS = -2631.50282142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.75947756 eV
energy without entropy = -403.74057512 energy(sigma->0) = -403.75317675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13087
total energy-change (2. order) :-0.4900178E+01 (-0.2281459E+00)
number of electron 674.0000010 magnetization 25.6877125
augmentation part 200.0859227 magnetization 18.5803895
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.788384 electrons x Angstroem
Tr[quadrupol] -14391.744329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018183 eV
added-field ion interaction 40.011460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76525E+00 rms(broyden)= 0.76524E+00
rms(prec ) = 0.93203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8535
4.8763 2.2735 1.4301 1.4301 0.6846 0.6846 0.6702 0.6702 0.4506 0.3727
0.3727 0.1236 0.3022 0.2541 0.2319 0.1911 0.2019 0.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.64547190
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399794.42766810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06141600
PAW double counting = 61806.40419512 -60184.01611497
entropy T*S EENTRO = -0.02690923
eigenvalues EBANDS = -2581.64386082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.65965542 eV
energy without entropy = -408.63274620 energy(sigma->0) = -408.65068568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11212
total energy-change (2. order) :-0.8088782E+00 (-0.2891142E-01)
number of electron 674.0000010 magnetization 25.4777597
augmentation part 200.0106242 magnetization 19.4078672
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.741097 electrons x Angstroem
Tr[quadrupol] -14394.119282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016067 eV
added-field ion interaction 64.145289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68984E+00 rms(broyden)= 0.68983E+00
rms(prec ) = 0.82881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8175
4.8322 2.2602 1.4242 1.4242 0.6850 0.6850 0.6728 0.6728 0.4590 0.3726
0.3726 0.1236 0.3042 0.2558 0.2313 0.2156 0.1909 0.1884 0.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.78141690
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399813.80015251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.43660058
PAW double counting = 61750.84546036 -60128.20056028
entropy T*S EENTRO = -0.02192249
eigenvalues EBANDS = -2586.85319083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46853362 eV
energy without entropy = -409.44661113 energy(sigma->0) = -409.46122612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.1275802E+00 (-0.2315348E-02)
number of electron 674.0000010 magnetization 24.9850155
augmentation part 200.0065928 magnetization 19.0098807
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.767208 electrons x Angstroem
Tr[quadrupol] -14394.969104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017220 eV
added-field ion interaction 80.139662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66108E+00 rms(broyden)= 0.66108E+00
rms(prec ) = 0.78488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7837
4.8388 2.2609 1.4240 1.4240 0.6844 0.6844 0.6730 0.6730 0.4544 0.3727
0.3727 0.1236 0.3045 0.2549 0.2315 0.2134 0.1910 0.1884 0.1524 0.1524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.77463686
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399815.66991264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29614314
PAW double counting = 61746.25257369 -60123.59794930
entropy T*S EENTRO = -0.02257539
eigenvalues EBANDS = -2600.97284486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59611384 eV
energy without entropy = -409.57353845 energy(sigma->0) = -409.58858871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10422
total energy-change (2. order) :-0.3422100E+00 (-0.1414557E-02)
number of electron 674.0000010 magnetization 25.0757711
augmentation part 200.0029198 magnetization 19.3671932
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.753658 electrons x Angstroem
Tr[quadrupol] -14395.340729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016617 eV
added-field ion interaction 85.470102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69252E+00 rms(broyden)= 0.69252E+00
rms(prec ) = 0.83035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7984
4.7810 2.2466 1.4159 1.4159 0.8874 0.6866 0.6866 0.6774 0.6774 0.4491
0.3739 0.3739 0.3058 0.3058 0.1236 0.3039 0.2522 0.2325 0.1913 0.2009
0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.10568072
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399817.33045414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.00865861
PAW double counting = 61735.77811711 -60113.12883896
entropy T*S EENTRO = -0.02017177
eigenvalues EBANDS = -2604.69513009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93832386 eV
energy without entropy = -409.91815208 energy(sigma->0) = -409.93159993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11065
total energy-change (2. order) : 0.1761339E+00 (-0.2460538E-03)
number of electron 674.0000010 magnetization 26.5239670
augmentation part 200.0041105 magnetization 20.7622687
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.766278 electrons x Angstroem
Tr[quadrupol] -14395.476161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017178 eV
added-field ion interaction 89.187626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67920E+00 rms(broyden)= 0.67920E+00
rms(prec ) = 0.81001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7994
4.7167 2.2249 1.4941 1.3981 1.3981 0.6872 0.6872 0.6909 0.6909 0.4451
0.3739 0.3739 0.3654 0.3654 0.1236 0.3045 0.2548 0.2312 0.2201 0.1917
0.1917 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.82264271
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399817.07506320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.16777812
PAW double counting = 61737.51403265 -60114.86479724
entropy T*S EENTRO = -0.02102359
eigenvalues EBANDS = -2608.64957410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76218999 eV
energy without entropy = -409.74116639 energy(sigma->0) = -409.75518212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13005
total energy-change (2. order) : 0.6203432E+00 (-0.4878318E-02)
number of electron 674.0000010 magnetization 29.4981917
augmentation part 200.0310312 magnetization 22.9625311
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.841772 electrons x Angstroem
Tr[quadrupol] -14394.995433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020729 eV
added-field ion interaction 100.485959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68917E+00 rms(broyden)= 0.68917E+00
rms(prec ) = 0.82808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9454
5.1734 3.9300 2.3084 1.4033 1.4033 0.8098 0.8098 0.6868 0.6868 0.6262
0.6262 0.5110 0.3700 0.3700 0.1236 0.3069 0.3069 0.2528 0.2528 0.2323
0.1912 0.1970 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.11742505
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399804.33926623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.74708452
PAW double counting = 61760.74451925 -60138.14134889
entropy T*S EENTRO = -0.02380569
eigenvalues EBANDS = -2632.59026948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14184680 eV
energy without entropy = -409.11804111 energy(sigma->0) = -409.13391157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16312
total energy-change (2. order) : 0.4426949E+00 (-0.1443436E-01)
number of electron 674.0000010 magnetization 33.5390760
augmentation part 200.0796494 magnetization 25.5195850
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.840598 electrons x Angstroem
Tr[quadrupol] -14391.199609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020672 eV
added-field ion interaction 67.741534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98482E+00 rms(broyden)= 0.98481E+00
rms(prec ) = 0.12578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0131
5.9347 5.2773 2.3600 1.4098 1.4098 0.8947 0.8947 0.6832 0.6832 0.6238
0.6238 0.4992 0.3699 0.3699 0.1236 0.3035 0.3035 0.2901 0.2535 0.2321
0.2209 0.1912 0.1962 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.37305730
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399772.68185854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.83846772
PAW double counting = 61763.56688920 -60140.89142598
entropy T*S EENTRO = -0.02929040
eigenvalues EBANDS = -2632.21880582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.69915186 eV
energy without entropy = -408.66986146 energy(sigma->0) = -408.68938840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16192
total energy-change (2. order) : 0.1683519E+01 (-0.1406338E-01)
number of electron 674.0000010 magnetization 34.1525313
augmentation part 200.0792307 magnetization 24.2628646
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.921019 electrons x Angstroem
Tr[quadrupol] -14388.428231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024816 eV
added-field ion interaction 57.734678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10757E+01 rms(broyden)= 0.10757E+01
rms(prec ) = 0.13818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0017
6.6117 5.1841 2.3647 1.4112 1.4112 0.8981 0.8981 0.6815 0.6815 0.6361
0.6361 0.4868 0.3701 0.3701 0.1236 0.3059 0.3059 0.2953 0.2535 0.2319
0.2222 0.1912 0.1959 0.1649 0.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.36205631
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399747.47478946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.01531923
PAW double counting = 61784.61660078 -60161.81824011
entropy T*S EENTRO = -0.01274541
eigenvalues EBANDS = -2648.04764910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.01563310 eV
energy without entropy = -407.00288768 energy(sigma->0) = -407.01138463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10685
total energy-change (2. order) : 0.2145957E+00 (-0.3765496E-03)
number of electron 674.0000010 magnetization 23.7587131
augmentation part 200.0780188 magnetization 13.6751430
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.914604 electrons x Angstroem
Tr[quadrupol] -14388.025312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024472 eV
added-field ion interaction 49.146108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10931E+01 rms(broyden)= 0.10931E+01
rms(prec ) = 0.14039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9594
7.0462 2.3103 2.1723 2.1723 1.4205 1.4205 0.9639 0.9639 0.6846 0.6846
0.5666 0.5666 0.4934 0.4934 0.3688 0.3688 0.1236 0.3358 0.3280 0.2475
0.2475 0.2326 0.1912 0.1966 0.1652 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.77383108
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399744.64052261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.29360584
PAW double counting = 61790.71745466 -60167.90097400
entropy T*S EENTRO = -0.00992728
eigenvalues EBANDS = -2642.37831976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.80103740 eV
energy without entropy = -406.79111012 energy(sigma->0) = -406.79772831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17811
total energy-change (2. order) :-0.3670854E+01 (-0.9695660E-01)
number of electron 674.0000010 magnetization 17.8166375
augmentation part 200.0215296 magnetization 12.4381936
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.525588 electrons x Angstroem
Tr[quadrupol] -14392.951154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008081 eV
added-field ion interaction 45.492041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14304E+01 rms(broyden)= 0.14304E+01
rms(prec ) = 0.18639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0273
8.0432 2.8800 2.8800 2.3467 1.4428 1.4428 0.9616 0.9616 0.6837 0.6837
0.5984 0.5984 0.5018 0.5018 0.3690 0.3690 0.1236 0.3456 0.3173 0.2539
0.2400 0.2400 0.2307 0.1912 0.1970 0.1649 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.13615424
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399806.57318232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06412861
PAW double counting = 61669.49442147 -60046.66674977
entropy T*S EENTRO = -0.00713438
eigenvalues EBANDS = -2577.26334388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47189135 eV
energy without entropy = -410.46475697 energy(sigma->0) = -410.46951322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16973
total energy-change (2. order) : 0.2819153E+00 (-0.2784382E-01)
number of electron 674.0000010 magnetization 10.8400804
augmentation part 199.8918662 magnetization 6.7811000
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.109457 electrons x Angstroem
Tr[quadrupol] -14396.374674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction 5.228505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12145E+01 rms(broyden)= 0.12144E+01
rms(prec ) = 0.16414E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
10.5524 2.9953 2.9953 2.2890 1.4645 1.4645 0.9090 0.9090 0.6826 0.6826
0.6021 0.6021 0.5261 0.4413 0.4413 0.3696 0.3696 0.1236 0.3181 0.3181
0.3043 0.2472 0.2472 0.2324 0.1912 0.1969 0.1652 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.88034949
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399876.15428882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.26188427
PAW double counting = 61617.62342173 -59994.33104466
entropy T*S EENTRO = -0.00495533
eigenvalues EBANDS = -2467.80915738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18997604 eV
energy without entropy = -410.18502071 energy(sigma->0) = -410.18832427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17431
total energy-change (2. order) :-0.1546758E+01 (-0.3431095E-01)
number of electron 674.0000010 magnetization 4.7124468
augmentation part 199.8332705 magnetization 3.0375387
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.146842 electrons x Angstroem
Tr[quadrupol] -14401.173583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000631 eV
added-field ion interaction -4.823685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77511E+00 rms(broyden)= 0.77509E+00
rms(prec ) = 0.10275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
13.2907 2.9689 2.9689 2.2100 1.4887 1.4887 0.8999 0.8999 0.6848 0.6848
0.5504 0.5504 0.5969 0.5969 0.5536 0.3694 0.3694 0.1236 0.3717 0.3279
0.3279 0.2494 0.2494 0.2333 0.2414 0.1912 0.1971 0.1651 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.82787910
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399943.10206655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11588245
PAW double counting = 61573.34974810 -59950.09628428
entropy T*S EENTRO = 0.01349057
eigenvalues EBANDS = -2390.18919790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73673384 eV
energy without entropy = -411.75022441 energy(sigma->0) = -411.74123070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17145
total energy-change (2. order) :-0.2273459E+01 (-0.3217340E-01)
number of electron 674.0000009 magnetization 4.9873010
augmentation part 199.9116347 magnetization 4.4701971
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.283272 electrons x Angstroem
Tr[quadrupol] -14404.564888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002347 eV
added-field ion interaction -9.305357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48432E+00 rms(broyden)= 0.48430E+00
rms(prec ) = 0.61282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
13.6141 3.0447 3.0447 2.1295 1.5514 1.5514 0.8966 0.8966 0.7706 0.7706
0.6827 0.6827 0.5934 0.5934 0.5185 0.5185 0.3694 0.3694 0.1236 0.3379
0.3072 0.3072 0.2478 0.2478 0.2311 0.2285 0.1912 0.1972 0.1652 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.34449089
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399977.42516025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49721366
PAW double counting = 61548.50914670 -59925.78250963
entropy T*S EENTRO = 0.00298505
eigenvalues EBANDS = -2350.50017399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01019289 eV
energy without entropy = -414.01317795 energy(sigma->0) = -414.01118791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15714
total energy-change (2. order) :-0.8930532E+00 (-0.8028902E-02)
number of electron 674.0000009 magnetization 5.1429737
augmentation part 199.9252997 magnetization 4.5458908
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.264360 electrons x Angstroem
Tr[quadrupol] -14404.724519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002045 eV
added-field ion interaction -17.360309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38065E+00 rms(broyden)= 0.38065E+00
rms(prec ) = 0.45073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
14.2898 3.1538 3.1538 2.0182 1.6282 1.6282 0.9125 0.9125 0.9176 0.9176
0.6821 0.6821 0.5874 0.5874 0.5273 0.5273 0.3694 0.3694 0.1236 0.3583
0.3120 0.3120 0.2584 0.2526 0.2437 0.2327 0.1912 0.1971 0.2132 0.1652
0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.28984159
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399975.70970980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52438170
PAW double counting = 61598.78971946 -59976.49874347
entropy T*S EENTRO = 0.00569287
eigenvalues EBANDS = -2343.64824313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90324611 eV
energy without entropy = -414.90893898 energy(sigma->0) = -414.90514373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15562
total energy-change (2. order) :-0.5802980E+00 (-0.6392158E-02)
number of electron 674.0000009 magnetization 1.3658929
augmentation part 199.9291811 magnetization 0.7132875
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.227960 electrons x Angstroem
Tr[quadrupol] -14405.441124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001520 eV
added-field ion interaction -18.370703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24340E+00 rms(broyden)= 0.24339E+00
rms(prec ) = 0.25895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
17.7377 2.9485 2.9485 1.8234 1.8234 1.7667 0.9706 0.9706 1.0092 1.0092
0.6804 0.6804 0.6066 0.6066 0.5469 0.5144 0.5144 0.3693 0.3693 0.1236
0.3309 0.3176 0.3176 0.2482 0.2482 0.2374 0.2336 0.1912 0.1971 0.1722
0.1652 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.27997204
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399979.75180148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85995601
PAW double counting = 61647.43344030 -60025.48418330
entropy T*S EENTRO = 0.00437748
eigenvalues EBANDS = -2338.16911983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48354411 eV
energy without entropy = -415.48792159 energy(sigma->0) = -415.48500327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15811
total energy-change (2. order) :-0.5010007E+00 (-0.7564778E-02)
number of electron 674.0000009 magnetization -0.5466222
augmentation part 199.9685757 magnetization -0.4005165
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.383631 electrons x Angstroem
Tr[quadrupol] -14407.933075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004306 eV
added-field ion interaction -32.060402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33653E+00 rms(broyden)= 0.33652E+00
rms(prec ) = 0.42017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
18.6760 2.8718 2.8718 1.8894 1.8894 1.7659 1.0166 1.0166 0.9823 0.9823
0.6773 0.6773 0.6449 0.6449 0.5823 0.5171 0.5171 0.3694 0.3694 0.3677
0.1236 0.3227 0.3060 0.3060 0.2471 0.2471 0.2320 0.2233 0.1912 0.1972
0.1715 0.1650 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.58748779
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -400010.13363935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33590864
PAW double counting = 61650.78669943 -60029.14016640
entropy T*S EENTRO = 0.00498488
eigenvalues EBANDS = -2293.76963452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98454486 eV
energy without entropy = -415.98952974 energy(sigma->0) = -415.98620649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13972
total energy-change (2. order) : 0.2773465E+00 (-0.2587984E-02)
number of electron 674.0000009 magnetization -0.5133101
augmentation part 199.9909303 magnetization 0.0164931
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.473179 electrons x Angstroem
Tr[quadrupol] -14408.687051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006550 eV
added-field ion interaction -40.955839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34300E+00 rms(broyden)= 0.34300E+00
rms(prec ) = 0.41763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
18.6461 2.9679 2.9679 1.9387 1.9387 1.7727 1.1284 1.1284 0.8516 0.8516
0.7637 0.7637 0.6786 0.6786 0.6250 0.5303 0.5303 0.3697 0.3697 0.3777
0.3777 0.1236 0.3421 0.3155 0.3155 0.2475 0.2475 0.2340 0.2340 0.1912
0.1971 0.1718 0.1653 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.68980550
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -400019.50900480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54698064
PAW double counting = 61641.37232586 -60019.82713253
entropy T*S EENTRO = 0.00658100
eigenvalues EBANDS = -2275.33056875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70719840 eV
energy without entropy = -415.71377941 energy(sigma->0) = -415.70939207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13830
total energy-change (2. order) :-0.2998763E+00 (-0.3370466E-02)
number of electron 674.0000009 magnetization 0.5299364
augmentation part 200.0024235 magnetization 1.0458376
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.483470 electrons x Angstroem
Tr[quadrupol] -14408.476286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006838 eV
added-field ion interaction -41.846518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31849E+00 rms(broyden)= 0.31849E+00
rms(prec ) = 0.38791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
18.8953 3.1940 3.1940 2.1055 2.1055 1.6709 1.3006 1.3006 0.8987 0.8987
0.6826 0.6826 0.7645 0.7645 0.6789 0.5740 0.5740 0.4617 0.4617 0.3694
0.3694 0.1236 0.3347 0.3156 0.3156 0.2483 0.2483 0.2330 0.2360 0.1912
0.1971 0.2126 0.1717 0.1653 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.79883903
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -400011.14770810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18515717
PAW double counting = 61654.23688751 -60032.80774902
entropy T*S EENTRO = 0.00748286
eigenvalues EBANDS = -2282.62379884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00707471 eV
energy without entropy = -416.01455758 energy(sigma->0) = -416.00956900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14741
total energy-change (2. order) :-0.4236356E+00 (-0.4752467E-02)
number of electron 674.0000009 magnetization 0.4895402
augmentation part 200.0234283 magnetization 0.8133256
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.465594 electrons x Angstroem
Tr[quadrupol] -14408.137819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006342 eV
added-field ion interaction -27.796896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27689E+00 rms(broyden)= 0.27689E+00
rms(prec ) = 0.34445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
20.2546 3.1300 3.1300 2.3375 2.3375 1.4978 1.3223 1.3223 0.9426 0.9426
0.8087 0.8087 0.6811 0.6811 0.6245 0.5740 0.5740 0.4953 0.4953 0.3694
0.3694 0.1236 0.3516 0.3113 0.3113 0.3034 0.2475 0.2475 0.2316 0.2316
0.1912 0.1971 0.1802 0.1717 0.1653 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.84895692
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399988.55030883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65536567
PAW double counting = 61683.08632733 -60061.83097383
entropy T*S EENTRO = 0.00434869
eigenvalues EBANDS = -2318.98824097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43071036 eV
energy without entropy = -416.43505905 energy(sigma->0) = -416.43215993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12668
total energy-change (2. order) :-0.1476858E+00 (-0.1278434E-02)
number of electron 674.0000009 magnetization -0.1294964
augmentation part 200.0457007 magnetization 0.1852079
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.436860 electrons x Angstroem
Tr[quadrupol] -14407.733760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005583 eV
added-field ion interaction -29.991684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28348E+00 rms(broyden)= 0.28348E+00
rms(prec ) = 0.37112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
21.3635 3.0265 3.0265 2.4014 2.4014 1.5435 1.2940 1.2940 0.9808 0.9808
0.8277 0.8277 0.6785 0.6785 0.5733 0.5733 0.5761 0.5510 0.5510 0.3695
0.3695 0.4253 0.3229 0.3229 0.3192 0.1236 0.2708 0.2468 0.2468 0.2323
0.2323 0.1912 0.1971 0.1721 0.1652 0.1696 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.65492816
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399975.79660981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43358382
PAW double counting = 61691.38254222 -60070.20927327
entropy T*S EENTRO = 0.00381941
eigenvalues EBANDS = -2329.39120134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57839615 eV
energy without entropy = -416.58221556 energy(sigma->0) = -416.57966928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10938
total energy-change (2. order) : 0.8411004E-01 (-0.4957135E-03)
number of electron 674.0000009 magnetization -0.0595821
augmentation part 200.0582688 magnetization 0.3481124
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.435521 electrons x Angstroem
Tr[quadrupol] -14407.532521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005549 eV
added-field ion interaction -31.199238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25618E+00 rms(broyden)= 0.25618E+00
rms(prec ) = 0.33589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
21.9581 2.9920 2.9920 2.4757 2.4757 1.6729 1.2780 1.2780 1.0857 1.0857
0.8609 0.8609 0.6805 0.6805 0.6713 0.6713 0.5734 0.5734 0.5828 0.3695
0.3695 0.4117 0.3987 0.1236 0.3361 0.3124 0.3124 0.2483 0.2483 0.2471
0.2322 0.2322 0.1912 0.1971 0.1719 0.1652 0.1684 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.44740833
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399968.95199225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44807469
PAW double counting = 61682.99026001 -60061.80949219
entropy T*S EENTRO = 0.00422887
eigenvalues EBANDS = -2334.96658824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49428611 eV
energy without entropy = -416.49851498 energy(sigma->0) = -416.49569573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11638
total energy-change (2. order) :-0.1259143E+00 (-0.7432934E-03)
number of electron 674.0000009 magnetization 0.4155309
augmentation part 200.0807858 magnetization 0.7562607
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.375374 electrons x Angstroem
Tr[quadrupol] -14406.734657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004122 eV
added-field ion interaction -20.170667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19594E+00 rms(broyden)= 0.19594E+00
rms(prec ) = 0.25294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
21.8323 3.0017 3.0017 2.5366 2.5366 1.6486 1.3070 1.3070 1.1426 1.1426
0.8588 0.8588 0.6814 0.6814 0.7393 0.7393 0.6033 0.5570 0.5570 0.4433
0.4433 0.3694 0.3694 0.1236 0.3468 0.3124 0.3124 0.3136 0.2481 0.2481
0.2422 0.2320 0.2320 0.1912 0.1971 0.1719 0.1652 0.1684 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.47740557
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399944.41732019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19877422
PAW double counting = 61681.48614698 -60060.32797305
entropy T*S EENTRO = 0.00343298
eigenvalues EBANDS = -2370.38448154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62020036 eV
energy without entropy = -416.62363334 energy(sigma->0) = -416.62134469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11147
total energy-change (2. order) :-0.2069171E+00 (-0.4897484E-03)
number of electron 674.0000009 magnetization 0.8853935
augmentation part 200.0959813 magnetization 1.0973405
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.300998 electrons x Angstroem
Tr[quadrupol] -14405.887431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002650 eV
added-field ion interaction -13.479890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17083E+00 rms(broyden)= 0.17083E+00
rms(prec ) = 0.22407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
21.7432 3.0019 3.0019 2.6194 2.6194 1.6262 1.2851 1.2851 1.3303 1.3303
0.8694 0.8694 0.8255 0.8255 0.6813 0.6813 0.5600 0.5600 0.5941 0.5037
0.5037 0.3694 0.3694 0.4006 0.1236 0.3228 0.3228 0.3237 0.2904 0.2474
0.2474 0.2422 0.2318 0.2318 0.1912 0.1971 0.1719 0.1652 0.1683 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.16965449
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399923.70472969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91989802
PAW double counting = 61686.89976018 -60065.78051473
entropy T*S EENTRO = 0.00269954
eigenvalues EBANDS = -2397.67769999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82711750 eV
energy without entropy = -416.82981704 energy(sigma->0) = -416.82801735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11568
total energy-change (2. order) :-0.1306348E+00 (-0.5865472E-03)
number of electron 674.0000009 magnetization 1.0366664
augmentation part 200.1159101 magnetization 1.1030059
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.219646 electrons x Angstroem
Tr[quadrupol] -14404.576048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001411 eV
added-field ion interaction -9.181279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12996E+00 rms(broyden)= 0.12996E+00
rms(prec ) = 0.16982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
21.7281 2.9939 2.9939 2.7067 2.7067 1.5576 1.5576 1.5991 1.3293 1.3293
0.8926 0.8926 0.8487 0.8487 0.6807 0.6807 0.5631 0.5631 0.5838 0.5838
0.5521 0.4968 0.3694 0.3694 0.3686 0.1236 0.3347 0.3137 0.3137 0.2813
0.2475 0.2475 0.2402 0.2319 0.2319 0.1912 0.1971 0.1719 0.1652 0.1683
0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.46950503
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399895.26018251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69419646
PAW double counting = 61693.13866453 -60072.06921821
entropy T*S EENTRO = 0.00224564
eigenvalues EBANDS = -2430.27677788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95775227 eV
energy without entropy = -416.95999791 energy(sigma->0) = -416.95850082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11385
total energy-change (2. order) :-0.1588474E+00 (-0.4871559E-03)
number of electron 674.0000009 magnetization 1.1246456
augmentation part 200.1351696 magnetization 1.1101700
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.158904 electrons x Angstroem
Tr[quadrupol] -14403.185077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000739 eV
added-field ion interaction -8.538704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84241E-01 rms(broyden)= 0.84239E-01
rms(prec ) = 0.10516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
21.6591 2.9947 2.9947 2.7627 2.7627 2.0094 2.0094 1.5416 1.2704 1.2704
0.9099 0.9099 0.8783 0.8783 0.6806 0.6806 0.6391 0.6391 0.5644 0.5644
0.5706 0.4654 0.3694 0.3694 0.4147 0.1236 0.3342 0.3182 0.3106 0.3106
0.2673 0.2471 0.2471 0.2407 0.2319 0.2319 0.1912 0.1971 0.1719 0.1652
0.1683 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.11275274
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399867.26165728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44521024
PAW double counting = 61697.38411766 -60076.35955058
entropy T*S EENTRO = 0.00186546
eigenvalues EBANDS = -2458.78315261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11659969 eV
energy without entropy = -417.11846515 energy(sigma->0) = -417.11722151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11886
total energy-change (2. order) :-0.1938546E+00 (-0.6235205E-03)
number of electron 674.0000009 magnetization 0.9940205
augmentation part 200.1557363 magnetization 0.9094605
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.048870 electrons x Angstroem
Tr[quadrupol] -14401.558158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -2.480199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65731E-01 rms(broyden)= 0.65728E-01
rms(prec ) = 0.86723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
21.6732 3.0111 3.0111 2.8076 2.8076 2.5363 2.5363 1.4397 1.2911 1.2911
0.9635 0.9635 0.9167 0.9167 0.6805 0.6805 0.7097 0.7097 0.5621 0.5621
0.5773 0.5133 0.5133 0.3694 0.3694 0.3813 0.1236 0.3253 0.3189 0.3189
0.2978 0.2595 0.2473 0.2473 0.2400 0.2319 0.2319 0.1912 0.1971 0.1719
0.1652 0.1683 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.17192616
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399831.90453785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15835366
PAW double counting = 61703.07068812 -60082.08571232
entropy T*S EENTRO = 0.00183928
eigenvalues EBANDS = -2500.06682602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31045430 eV
energy without entropy = -417.31229359 energy(sigma->0) = -417.31106740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12083
total energy-change (2. order) :-0.8650604E-01 (-0.6422945E-03)
number of electron 674.0000009 magnetization 0.7955042
augmentation part 200.1717548 magnetization 0.6968087
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.050373 electrons x Angstroem
Tr[quadrupol] -14399.995018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 2.105600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62713E-01 rms(broyden)= 0.62710E-01
rms(prec ) = 0.86225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
21.7480 4.5753 3.0224 3.0224 2.6672 2.6672 2.1182 1.3268 1.3268 1.2842
1.0739 1.0739 0.8948 0.8948 0.6806 0.6806 0.7871 0.7871 0.5652 0.5652
0.5706 0.5706 0.5002 0.3694 0.3694 0.4300 0.1236 0.3531 0.3329 0.3169
0.3169 0.2904 0.2517 0.2474 0.2474 0.2402 0.2318 0.2318 0.1912 0.1971
0.1719 0.1652 0.1683 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.75772051
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399798.53658868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99627705
PAW double counting = 61708.13102916 -60087.16463921
entropy T*S EENTRO = 0.00166777
eigenvalues EBANDS = -2537.92624160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39696034 eV
energy without entropy = -417.39862811 energy(sigma->0) = -417.39751627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12687
total energy-change (2. order) :-0.4469798E-01 (-0.9909269E-03)
number of electron 674.0000009 magnetization 0.0117326
augmentation part 200.1878011 magnetization -0.0866353
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.131889 electrons x Angstroem
Tr[quadrupol] -14398.201100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000509 eV
added-field ion interaction 4.332506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32370E-01 rms(broyden)= 0.32365E-01
rms(prec ) = 0.35108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
22.5098 3.9746 2.9495 2.9495 2.6543 2.6543 1.4650 1.4650 0.9278 0.9278
0.8626 0.8626 0.9393 0.9393 0.5870 0.5870 0.5865 0.5865 0.5839 0.5839
0.1001 0.3959 0.3959 0.3824 0.3185 0.3185 0.2976 0.2915 0.2771 0.1629
0.1743 0.1667 0.1682 0.1915 0.1971 0.2318 0.2379 0.2379 0.2470 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.98419235
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399762.41713681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87406943
PAW double counting = 61712.76466550 -60091.81401769
entropy T*S EENTRO = 0.00128656
eigenvalues EBANDS = -2576.17853233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44165833 eV
energy without entropy = -417.44294489 energy(sigma->0) = -417.44208718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11749
total energy-change (2. order) :-0.9471434E-01 (-0.6527176E-03)
number of electron 674.0000009 magnetization 0.4009680
augmentation part 200.1804212 magnetization 0.4706823
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.102862 electrons x Angstroem
Tr[quadrupol] -14398.226838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000310 eV
added-field ion interaction 2.765182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30460E-01 rms(broyden)= 0.30458E-01
rms(prec ) = 0.31541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
22.1537 5.3976 2.9412 2.9412 2.5094 2.5094 1.6145 1.6145 0.9218 0.9218
0.9590 0.9590 0.8922 0.8922 0.6009 0.6009 0.5857 0.5857 0.5894 0.5894
0.4015 0.4015 0.1061 0.3872 0.3619 0.3202 0.3202 0.3000 0.1741 0.1628
0.1646 0.1682 0.2773 0.2717 0.1918 0.1970 0.2428 0.2428 0.2385 0.2385
0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.41706735
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399763.82495483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79808719
PAW double counting = 61706.93859271 -60085.93719311
entropy T*S EENTRO = 0.00144423
eigenvalues EBANDS = -2573.27323087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53637267 eV
energy without entropy = -417.53781690 energy(sigma->0) = -417.53685408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.8830125E-02 (-0.3416766E-03)
number of electron 674.0000009 magnetization 0.4979720
augmentation part 200.1755745 magnetization 0.4671259
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.139783 electrons x Angstroem
Tr[quadrupol] -14397.347313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000572 eV
added-field ion interaction 3.757697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23086E-01 rms(broyden)= 0.23085E-01
rms(prec ) = 0.24993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
21.9688 6.4703 2.9481 2.9481 2.6476 2.1821 1.7607 1.7607 0.9161 0.9161
1.0093 1.0093 0.8742 0.8742 0.6160 0.6160 0.6852 0.6852 0.5539 0.5539
0.5449 0.4207 0.4207 0.1070 0.3759 0.3501 0.1625 0.1643 0.1739 0.1683
0.3220 0.2990 0.2990 0.1918 0.1970 0.2735 0.2735 0.2387 0.2387 0.2423
0.2423 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40932061
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399749.71616988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78871193
PAW double counting = 61712.66372194 -60091.64639838
entropy T*S EENTRO = 0.00135681
eigenvalues EBANDS = -2588.38956050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54520279 eV
energy without entropy = -417.54655961 energy(sigma->0) = -417.54565506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.1138996E-01 (-0.7932982E-04)
number of electron 674.0000009 magnetization 0.2272561
augmentation part 200.1716854 magnetization 0.1668635
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.149352 electrons x Angstroem
Tr[quadrupol] -14397.117763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000653 eV
added-field ion interaction 4.460532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21100E-01 rms(broyden)= 0.21100E-01
rms(prec ) = 0.21782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3888
22.2034 7.3000 2.9144 2.9144 2.7201 1.9106 1.9106 1.6296 1.1645 1.1645
0.9214 0.9214 0.8252 0.8252 0.6722 0.6722 0.7736 0.7736 0.5443 0.5443
0.5311 0.5311 0.1040 0.3984 0.3984 0.3861 0.3364 0.3258 0.1740 0.1628
0.1649 0.1682 0.2985 0.2985 0.2857 0.1918 0.1969 0.2674 0.2316 0.2387
0.2387 0.2420 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.11207415
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399746.35747248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77955219
PAW double counting = 61715.10028169 -60094.07948240
entropy T*S EENTRO = 0.00136957
eigenvalues EBANDS = -2592.45673014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55659275 eV
energy without entropy = -417.55796232 energy(sigma->0) = -417.55704927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.5423550E-01 (-0.9071190E-04)
number of electron 674.0000009 magnetization 0.0235118
augmentation part 200.1714087 magnetization 0.0082127
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.147342 electrons x Angstroem
Tr[quadrupol] -14397.255871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000635 eV
added-field ion interaction 10.555035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12431E-01 rms(broyden)= 0.12430E-01
rms(prec ) = 0.13228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
22.3342 8.3932 2.9058 2.9058 2.5958 2.1781 2.1781 1.4504 1.4504 0.9175
0.9175 0.9539 0.9539 0.8575 0.8575 0.6643 0.6643 0.7178 0.6093 0.6093
0.5755 0.5755 0.1058 0.4047 0.4047 0.3750 0.3614 0.1741 0.1627 0.1645
0.1683 0.3176 0.3176 0.2978 0.2978 0.1918 0.1969 0.2782 0.2650 0.2316
0.2386 0.2386 0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.20659517
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399744.42969201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71912093
PAW double counting = 61714.12655082 -60093.10840845
entropy T*S EENTRO = 0.00128743
eigenvalues EBANDS = -2600.47009681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61082825 eV
energy without entropy = -417.61211568 energy(sigma->0) = -417.61125739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.4377922E-01 (-0.9531144E-04)
number of electron 674.0000009 magnetization 0.0648872
augmentation part 200.1726551 magnetization 0.0824120
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.134199 electrons x Angstroem
Tr[quadrupol] -14397.009119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000527 eV
added-field ion interaction 7.211182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17629E-01 rms(broyden)= 0.17628E-01
rms(prec ) = 0.23887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
16.5004 6.9479 3.0524 3.0524 2.5606 2.5606 1.8814 1.0975 1.0975 0.8932
0.8932 0.9115 0.9115 0.7257 0.7257 0.6203 0.6203 0.5537 0.5537 0.5651
0.0542 0.4144 0.3844 0.3526 0.3526 0.3129 0.3129 0.3043 0.1606 0.1639
0.1726 0.1684 0.1970 0.2790 0.2149 0.2317 0.2532 0.2392 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.86285055
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399741.94939568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66714872
PAW double counting = 61713.04321771 -60092.03333740
entropy T*S EENTRO = 0.00142171
eigenvalues EBANDS = -2599.59032773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65460747 eV
energy without entropy = -417.65602918 energy(sigma->0) = -417.65508138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10577
total energy-change (2. order) :-0.1955393E-01 (-0.2407384E-04)
number of electron 674.0000009 magnetization 0.1276468
augmentation part 200.1721784 magnetization 0.1341757
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.129263 electrons x Angstroem
Tr[quadrupol] -14396.916940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000489 eV
added-field ion interaction 5.788897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14093E-01 rms(broyden)= 0.14093E-01
rms(prec ) = 0.20063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
16.5148 7.4030 3.0910 3.0910 2.5787 2.5787 1.8427 1.1480 1.1480 1.1472
1.1472 0.8901 0.8901 0.7976 0.7101 0.7101 0.6014 0.6014 0.5636 0.5636
0.0541 0.4367 0.4367 0.3903 0.3657 0.3308 0.3135 0.3135 0.3011 0.1607
0.1638 0.1684 0.1726 0.1969 0.2134 0.2739 0.2317 0.2525 0.2425 0.2425
0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.44060300
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399741.93124555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64972527
PAW double counting = 61713.35671258 -60092.35483394
entropy T*S EENTRO = 0.00137595
eigenvalues EBANDS = -2598.18031338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67416140 eV
energy without entropy = -417.67553735 energy(sigma->0) = -417.67462005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11612
total energy-change (2. order) :-0.5208323E-01 (-0.5590287E-04)
number of electron 674.0000009 magnetization 0.1121403
augmentation part 200.1722670 magnetization 0.0979491
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.118990 electrons x Angstroem
Tr[quadrupol] -14396.839044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction 4.973849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13912E-01 rms(broyden)= 0.13912E-01
rms(prec ) = 0.19536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
16.7204 8.0394 3.0852 3.0852 2.5896 2.5896 2.2475 1.5908 1.1441 1.1441
0.8918 0.8918 0.9271 0.9271 0.7190 0.7190 0.6469 0.5994 0.5563 0.5563
0.0532 0.4576 0.4576 0.4292 0.3898 0.3624 0.3238 0.3125 0.3125 0.2983
0.1602 0.1638 0.1726 0.1684 0.1969 0.2141 0.2705 0.2317 0.2468 0.2430
0.2430 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.62563002
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399741.61838355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59973865
PAW double counting = 61712.14890209 -60091.14883418
entropy T*S EENTRO = 0.00136226
eigenvalues EBANDS = -2597.67847460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72624463 eV
energy without entropy = -417.72760689 energy(sigma->0) = -417.72669872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.3699272E-01 (-0.2719068E-04)
number of electron 674.0000009 magnetization 0.0693818
augmentation part 200.1722337 magnetization 0.0520144
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.113667 electrons x Angstroem
Tr[quadrupol] -14397.009749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction 8.142700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79455E-02 rms(broyden)= 0.79451E-02
rms(prec ) = 0.99556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3388
16.8697 8.7617 3.1053 3.1053 2.6584 2.6584 2.5439 1.4633 1.1520 1.1520
1.0941 0.8937 0.8937 0.8205 0.8205 0.7257 0.7257 0.6275 0.5694 0.5506
0.5506 0.0476 0.4477 0.4477 0.3829 0.3829 0.1599 0.1638 0.1728 0.1684
0.3312 0.3207 0.3118 0.3118 0.2965 0.1969 0.2142 0.2704 0.2307 0.2477
0.2424 0.2424 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.79451711
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399742.44307538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56676062
PAW double counting = 61710.88379165 -60089.88338373
entropy T*S EENTRO = 0.00144297
eigenvalues EBANDS = -2600.02710527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76323735 eV
energy without entropy = -417.76468032 energy(sigma->0) = -417.76371834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9351
total energy-change (2. order) :-0.1107668E-01 (-0.9204368E-05)
number of electron 674.0000009 magnetization 0.0705776
augmentation part 200.1717410 magnetization 0.0587009
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.106648 electrons x Angstroem
Tr[quadrupol] -14397.122743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction 9.230876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53347E-02 rms(broyden)= 0.53345E-02
rms(prec ) = 0.70297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
17.0212 9.1874 3.0915 3.0915 2.7853 2.7853 2.6005 1.4581 1.4581 1.1345
1.1345 0.8996 0.8996 0.8826 0.8826 0.7192 0.7192 0.6301 0.5596 0.5596
0.5174 0.4790 0.4790 0.0505 0.4310 0.3838 0.3682 0.3454 0.1607 0.1640
0.1730 0.1684 0.1969 0.3151 0.3151 0.2992 0.2915 0.2140 0.2704 0.2313
0.2393 0.2459 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.88273784
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399743.53036750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55898251
PAW double counting = 61710.12791591 -60089.12401556
entropy T*S EENTRO = 0.00144363
eigenvalues EBANDS = -2600.03482552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77431403 eV
energy without entropy = -417.77575766 energy(sigma->0) = -417.77479524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8917
total energy-change (2. order) :-0.4730148E-02 (-0.7914977E-05)
number of electron 674.0000009 magnetization 0.0587917
augmentation part 200.1711564 magnetization 0.0446749
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.098730 electrons x Angstroem
Tr[quadrupol] -14397.068228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction 6.483503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64850E-02 rms(broyden)= 0.64848E-02
rms(prec ) = 0.89694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
12.2131 7.7026 2.7383 2.7383 2.7326 2.7326 1.6687 1.6687 1.2493 0.8836
0.8836 0.8714 0.8714 0.7593 0.6868 0.6868 0.5871 0.5334 0.5334 0.0414
0.4494 0.4165 0.4165 0.3856 0.3473 0.1598 0.1637 0.1727 0.1684 0.3262
0.3178 0.2085 0.2989 0.2220 0.2721 0.2721 0.2390 0.2461 0.2461 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.13541331
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399744.81232637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55736696
PAW double counting = 61709.76390297 -60088.75793391
entropy T*S EENTRO = 0.00142004
eigenvalues EBANDS = -2596.01070185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77904418 eV
energy without entropy = -417.78046421 energy(sigma->0) = -417.77951752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7979
total energy-change (2. order) :-0.1858008E-02 (-0.3447359E-05)
number of electron 674.0000009 magnetization 0.0262851
augmentation part 200.1712468 magnetization 0.0134907
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.094261 electrons x Angstroem
Tr[quadrupol] -14397.066504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000260 eV
added-field ion interaction 5.346317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54720E-02 rms(broyden)= 0.54719E-02
rms(prec ) = 0.74948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
12.5058 7.7227 2.6559 2.6559 2.9499 2.7248 1.6884 1.6884 1.2686 0.8873
0.8873 0.9728 0.9728 0.7355 0.7355 0.7116 0.6607 0.0402 0.5377 0.5039
0.5039 0.4408 0.4112 0.4112 0.3724 0.1597 0.1637 0.1726 0.1684 0.3234
0.3234 0.2062 0.2970 0.2970 0.2229 0.2715 0.2715 0.2390 0.2458 0.2458
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.99825157
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399745.71658894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55753553
PAW double counting = 61709.67863554 -60088.67341435
entropy T*S EENTRO = 0.00144074
eigenvalues EBANDS = -2593.97057694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78090219 eV
energy without entropy = -417.78234293 energy(sigma->0) = -417.78138243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7503
total energy-change (2. order) :-0.1058557E-02 (-0.2624087E-05)
number of electron 674.0000009 magnetization 0.0235402
augmentation part 200.1712932 magnetization 0.0172707
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.089924 electrons x Angstroem
Tr[quadrupol] -14397.104596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 4.563753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22643E-02 rms(broyden)= 0.22639E-02
rms(prec ) = 0.29138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
12.5295 7.9879 3.2353 2.6037 2.6037 2.5302 1.8552 1.7504 1.7504 1.0779
1.0779 0.8646 0.8646 0.7878 0.7878 0.7027 0.6315 0.6315 0.0413 0.4809
0.4809 0.4786 0.4062 0.4062 0.3863 0.3470 0.3387 0.1596 0.1637 0.1726
0.1684 0.3166 0.2048 0.2973 0.2846 0.2670 0.2670 0.2284 0.2390 0.2443
0.2443 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.21571157
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399746.96554754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55847954
PAW double counting = 61709.83694014 -60088.83459673
entropy T*S EENTRO = 0.00143908
eigenvalues EBANDS = -2591.93820148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78196074 eV
energy without entropy = -417.78339982 energy(sigma->0) = -417.78244043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7187
total energy-change (2. order) :-0.8501953E-03 (-0.1989763E-05)
number of electron 674.0000009 magnetization 0.0098485
augmentation part 200.1713254 magnetization 0.0041399
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.088335 electrons x Angstroem
Tr[quadrupol] -14397.166231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000228 eV
added-field ion interaction 5.010201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15945E-02 rms(broyden)= 0.15941E-02
rms(prec ) = 0.17588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
12.7282 7.9740 3.5905 2.6205 2.6205 2.3593 2.3593 1.7599 1.7599 1.1084
1.1084 0.8681 0.8681 0.7896 0.7896 0.7010 0.7010 0.5853 0.5853 0.0400
0.4888 0.4397 0.4397 0.4283 0.3914 0.3731 0.3449 0.1597 0.1636 0.1684
0.1725 0.1946 0.3225 0.3168 0.2980 0.2308 0.2308 0.2695 0.2695 0.2392
0.2493 0.2475 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.66216781
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399747.75818400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56004058
PAW double counting = 61709.92828267 -60088.92676097
entropy T*S EENTRO = 0.00146637
eigenvalues EBANDS = -2591.59363807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78281094 eV
energy without entropy = -417.78427731 energy(sigma->0) = -417.78329973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6632
total energy-change (2. order) :-0.4519590E-03 (-0.8773857E-06)
number of electron 674.0000009 magnetization 0.0043402
augmentation part 200.1713850 magnetization 0.0017691
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.086474 electrons x Angstroem
Tr[quadrupol] -14397.212357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction 5.162676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16420E-02 rms(broyden)= 0.16418E-02
rms(prec ) = 0.23073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
12.7323 7.9450 3.8232 2.6262 2.6262 2.4919 2.4919 1.7819 1.7819 1.1056
1.1056 0.8716 0.8716 0.8633 0.7780 0.7780 0.7173 0.6147 0.6147 0.0462
0.4660 0.4660 0.4402 0.4314 0.4314 0.4171 0.3629 0.1603 0.1637 0.1685
0.1724 0.1899 0.3266 0.3266 0.3146 0.2978 0.2677 0.2677 0.2306 0.2306
0.2482 0.2482 0.2390 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.81465197
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399748.42276082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56082197
PAW double counting = 61710.01573476 -60089.01546894
entropy T*S EENTRO = 0.00144862
eigenvalues EBANDS = -2591.08150512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78326290 eV
energy without entropy = -417.78471152 energy(sigma->0) = -417.78374577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5857
total energy-change (2. order) :-0.2347094E-03 (-0.3439164E-06)
number of electron 674.0000009 magnetization -0.0014186
augmentation part 200.1713198 magnetization -0.0024006
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.085438 electrons x Angstroem
Tr[quadrupol] -14397.237061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction 5.355756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85753E-03 rms(broyden)= 0.85718E-03
rms(prec ) = 0.11880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
9.5742 5.7260 4.8898 2.4538 2.0304 2.0304 1.6432 1.5050 1.5050 1.0367
1.0367 0.6576 0.6576 0.8057 0.7677 0.7677 0.6458 0.5982 0.5982 0.0482
0.5313 0.4800 0.4358 0.3491 0.3491 0.3473 0.1626 0.1714 0.1687 0.3178
0.2059 0.2177 0.3028 0.2908 0.2692 0.2605 0.2605 0.2408 0.2408 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.00773779
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399748.68127873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56091679
PAW double counting = 61710.01700754 -60089.01720865
entropy T*S EENTRO = 0.00145141
eigenvalues EBANDS = -2591.01593842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78349761 eV
energy without entropy = -417.78494901 energy(sigma->0) = -417.78398141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5124
total energy-change (2. order) :-0.3024256E-03 (-0.3354176E-06)
number of electron 674.0000009 magnetization -0.0042831
augmentation part 200.1713773 magnetization -0.0039613
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.084366 electrons x Angstroem
Tr[quadrupol] -14397.221970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction 4.785110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37930E-03 rms(broyden)= 0.37852E-03
rms(prec ) = 0.41866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
9.7967 5.5657 5.5657 2.4388 2.0751 2.0751 1.7479 1.5163 1.5163 1.0407
1.0407 1.0562 0.6786 0.6786 0.7663 0.7663 0.6548 0.6097 0.6097 0.0478
0.5049 0.5049 0.4808 0.4230 0.3505 0.3505 0.1626 0.1714 0.1689 0.3346
0.3168 0.2063 0.2177 0.2996 0.2857 0.2701 0.2584 0.2584 0.2410 0.2410
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.43709679
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399748.93060011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56087340
PAW double counting = 61709.85643269 -60088.85653134
entropy T*S EENTRO = 0.00144741
eigenvalues EBANDS = -2590.19633354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78380003 eV
energy without entropy = -417.78524744 energy(sigma->0) = -417.78428250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4545
total energy-change (2. order) :-0.1956410E-03 (-0.2213992E-06)
number of electron 674.0000009 magnetization 0.0022941
augmentation part 200.1714079 magnetization 0.0029820
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.083896 electrons x Angstroem
Tr[quadrupol] -14397.203871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 4.257847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29923E-03 rms(broyden)= 0.29837E-03
rms(prec ) = 0.32593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
9.7094 5.7107 5.7107 2.5994 2.1326 2.1326 1.8644 1.4679 1.4679 1.3135
1.0148 1.0148 0.7021 0.7021 0.7296 0.7296 0.7380 0.6294 0.6077 0.6077
0.0455 0.5147 0.4813 0.4355 0.1627 0.1714 0.1688 0.3712 0.3443 0.3443
0.3315 0.3168 0.2062 0.2174 0.2995 0.2838 0.2701 0.2581 0.2581 0.2411
0.2411 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.90983560
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399749.10178229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56092270
PAW double counting = 61709.69779335 -60088.69746753
entropy T*S EENTRO = 0.00144902
eigenvalues EBANDS = -2589.49856119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78399567 eV
energy without entropy = -417.78544469 energy(sigma->0) = -417.78447868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4219
total energy-change (2. order) :-0.1193312E-03 (-0.2009829E-06)
number of electron 674.0000009 magnetization 0.0030500
augmentation part 200.1713328 magnetization 0.0022183
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.083820 electrons x Angstroem
Tr[quadrupol] -14397.194909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 4.003859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23349E-03 rms(broyden)= 0.23239E-03
rms(prec ) = 0.25548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
9.7563 5.8008 5.8008 2.7044 2.1171 2.1171 1.8597 1.6754 1.4287 1.4287
1.0122 1.0122 0.8969 0.6928 0.6928 0.7501 0.7501 0.7123 0.6021 0.6021
0.0451 0.5782 0.4802 0.4359 0.4359 0.1627 0.1713 0.1688 0.3547 0.3547
0.3471 0.2060 0.2149 0.3187 0.3134 0.3002 0.2750 0.2750 0.2542 0.2542
0.2411 0.2411 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.65584843
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399749.22195443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56120761
PAW double counting = 61709.66943966 -60088.66877328
entropy T*S EENTRO = 0.00144669
eigenvalues EBANDS = -2589.12514435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78411500 eV
energy without entropy = -417.78556170 energy(sigma->0) = -417.78459723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3671
total energy-change (2. order) :-0.5274681E-04 (-0.1092855E-06)
number of electron 674.0000009 magnetization 0.0011837
augmentation part 200.1713010 magnetization 0.0003364
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.083687 electrons x Angstroem
Tr[quadrupol] -14397.199693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction 3.997548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32039E-03 rms(broyden)= 0.31959E-03
rms(prec ) = 0.40219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
9.7923 5.8879 5.8879 2.8494 2.3586 2.0125 2.0125 1.7862 1.3976 1.3976
1.0564 1.0564 1.1405 0.7093 0.7093 0.7668 0.7668 0.7381 0.5993 0.5993
0.5913 0.0446 0.5138 0.4862 0.4524 0.3922 0.3744 0.1627 0.1713 0.1688
0.3457 0.3305 0.3188 0.2053 0.2149 0.3000 0.2990 0.2775 0.2733 0.2539
0.2539 0.2412 0.2412 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64953856
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399749.33815240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56140522
PAW double counting = 61709.62693272 -60088.62617407
entropy T*S EENTRO = 0.00144754
eigenvalues EBANDS = -2589.00298000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78416775 eV
energy without entropy = -417.78561529 energy(sigma->0) = -417.78465026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) : 0.2851448E-07 (-0.5626683E-07)
number of electron 674.0000009 magnetization 0.0011837
augmentation part 200.1713010 magnetization 0.0003364
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.083629 electrons x Angstroem
Tr[quadrupol] -14397.202719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction 3.994779 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64676967
Ewald energy TEWEN = 349885.39318135
-Hartree energ DENC = -399749.40584323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56147251
PAW double counting = 61709.58350305 -60088.58281618
entropy T*S EENTRO = 0.00144773
eigenvalues EBANDS = -2588.93251594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78416772 eV
energy without entropy = -417.78561545 energy(sigma->0) = -417.78465030
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9415 2 -73.9389 3 -73.9436 4 -73.9338 5 -73.9400
6 -73.9189 7 -73.9372 8 -73.9396 9 -73.9185 10 -73.9344
11 -73.9345 12 -73.9348 13 -73.9201 14 -73.9314 15 -73.9356
16 -73.9213 17 -74.4535 18 -74.4486 19 -74.4587 20 -74.4450
21 -74.4505 22 -74.4474 23 -74.4488 24 -74.4235 25 -74.4549
26 -74.4595 27 -74.4442 28 -74.4273 29 -74.4681 30 -74.4580
31 -74.4222 32 -74.4618 33 -74.4420 34 -74.4261 35 -74.4583
36 -74.4391 37 -74.4323 38 -74.4403 39 -74.4408 40 -74.4339
41 -74.4400 42 -74.4511 43 -74.4489 44 -74.4413 45 -74.4399
46 -74.4451 47 -74.4422 48 -74.4317 49 -74.0025 50 -73.9047
51 -74.2123 52 -73.9148 53 -73.9197 54 -73.9375 55 -73.9145
56 -73.9492 57 -73.9082 58 -73.9151 59 -73.9313 60 -73.9435
61 -73.9471 62 -73.9291 63 -73.9546 64 -73.9447 65 -41.0778
66 -40.8638 67 -39.9482 68 -40.6059 69 -77.7321 70 -77.1671
71 -75.9478 72 -76.2228 73 -94.4570
E-fermi : -0.2730 XC(G=0): -5.1703 alpha+bet : -5.3779
Fermi energy: -0.2729745023
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.8836 1.00000
2 -22.1989 1.00000
3 -21.4968 1.00000
4 -20.3661 1.00000
5 -10.3139 1.00000
6 -9.8846 1.00000
7 -9.7990 1.00000
8 -9.4739 1.00000
9 -8.5249 1.00000
10 -8.0529 1.00000
11 -8.0477 1.00000
12 -8.0468 1.00000
13 -8.0440 1.00000
14 -8.0381 1.00000
15 -8.0371 1.00000
16 -7.4542 1.00000
17 -7.3706 1.00000
18 -7.3386 1.00000
19 -7.1216 1.00000
20 -7.1132 1.00000
21 -7.1104 1.00000
22 -6.9980 1.00000
23 -6.9724 1.00000
24 -6.9687 1.00000
25 -6.9675 1.00000
26 -6.9540 1.00000
27 -6.9525 1.00000
28 -6.9504 1.00000
29 -6.9478 1.00000
30 -6.9468 1.00000
31 -6.6584 1.00000
32 -6.5095 1.00000
33 -6.5062 1.00000
34 -6.4934 1.00000
35 -6.2204 1.00000
36 -6.2081 1.00000
37 -6.2064 1.00000
38 -6.2045 1.00000
39 -6.2037 1.00000
40 -6.2013 1.00000
41 -6.2005 1.00000
42 -6.1983 1.00000
43 -6.1974 1.00000
44 -6.1964 1.00000
45 -6.1947 1.00000
46 -6.1941 1.00000
47 -6.1920 1.00000
48 -6.1906 1.00000
49 -6.1901 1.00000
50 -6.1877 1.00000
51 -6.1544 1.00000
52 -6.1068 1.00000
53 -6.1027 1.00000
54 -6.0998 1.00000
55 -6.0500 1.00000
56 -6.0480 1.00000
57 -6.0395 1.00000
58 -6.0364 1.00000
59 -6.0347 1.00000
60 -6.0303 1.00000
61 -5.8989 1.00000
62 -5.8499 1.00000
63 -5.8453 1.00000
64 -5.8445 1.00000
65 -5.8389 1.00000
66 -5.8345 1.00000
67 -5.7516 1.00000
68 -5.7224 1.00000
69 -5.7178 1.00000
70 -5.7175 1.00000
71 -5.7135 1.00000
72 -5.7132 1.00000
73 -5.6651 1.00000
74 -5.3742 1.00000
75 -5.3687 1.00000
76 -5.3661 1.00000
77 -5.3646 1.00000
78 -5.3630 1.00000
79 -5.3615 1.00000
80 -5.2928 1.00000
81 -5.2748 1.00000
82 -5.2708 1.00000
83 -5.2231 1.00000
84 -5.2085 1.00000
85 -5.2071 1.00000
86 -5.2054 1.00000
87 -5.2028 1.00000
88 -5.1817 1.00000
89 -5.1714 1.00000
90 -5.1701 1.00000
91 -5.1676 1.00000
92 -5.1648 1.00000
93 -5.1588 1.00000
94 -5.1555 1.00000
95 -4.8892 1.00000
96 -4.7751 1.00000
97 -4.7601 1.00000
98 -4.7570 1.00000
99 -4.7502 1.00000
100 -4.7482 1.00000
101 -4.7277 1.00000
102 -4.7081 1.00000
103 -4.7077 1.00000
104 -4.7041 1.00000
105 -4.7008 1.00000
106 -4.6982 1.00000
107 -4.6956 1.00000
108 -4.6927 1.00000
109 -4.6899 1.00000
110 -4.6887 1.00000
111 -4.6840 1.00000
112 -4.6767 1.00000
113 -4.6312 1.00000
114 -4.5681 1.00000
115 -4.5622 1.00000
116 -4.5598 1.00000
117 -4.5553 1.00000
118 -4.5539 1.00000
119 -4.4894 1.00000
120 -4.3002 1.00000
121 -4.2820 1.00000
122 -4.2759 1.00000
123 -4.2755 1.00000
124 -4.2671 1.00000
125 -4.2630 1.00000
126 -4.2609 1.00000
127 -4.2568 1.00000
128 -4.2515 1.00000
129 -4.1988 1.00000
130 -4.1818 1.00000
131 -4.1765 1.00000
132 -4.1642 1.00000
133 -4.1308 1.00000
134 -4.1176 1.00000
135 -4.1110 1.00000
136 -4.1070 1.00000
137 -4.1029 1.00000
138 -4.1003 1.00000
139 -4.0624 1.00000
140 -3.9738 1.00000
141 -3.9658 1.00000
142 -3.9597 1.00000
143 -3.9586 1.00000
144 -3.9553 1.00000
145 -3.9458 1.00000
146 -3.9422 1.00000
147 -3.9415 1.00000
148 -3.9299 1.00000
149 -3.8341 1.00000
150 -3.8328 1.00000
151 -3.7366 1.00000
152 -3.7312 1.00000
153 -3.7282 1.00000
154 -3.7252 1.00000
155 -3.7199 1.00000
156 -3.7085 1.00000
157 -3.6457 1.00000
158 -3.6390 1.00000
159 -3.6356 1.00000
160 -3.4983 1.00000
161 -3.4816 1.00000
162 -3.4803 1.00000
163 -3.4781 1.00000
164 -3.4762 1.00000
165 -3.4678 1.00000
166 -3.4069 1.00000
167 -3.3979 1.00000
168 -3.3800 1.00000
169 -3.3783 1.00000
170 -3.3683 1.00000
171 -3.3652 1.00000
172 -3.3590 1.00000
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174 -3.3176 1.00000
175 -3.3126 1.00000
176 -3.3031 1.00000
177 -3.2960 1.00000
178 -3.2880 1.00000
179 -3.2849 1.00000
180 -3.2841 1.00000
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182 -3.2798 1.00000
183 -3.2780 1.00000
184 -3.2758 1.00000
185 -3.2739 1.00000
186 -3.2724 1.00000
187 -3.2706 1.00000
188 -3.2696 1.00000
189 -3.2668 1.00000
190 -3.2646 1.00000
191 -3.2588 1.00000
192 -3.2572 1.00000
193 -3.2553 1.00000
194 -3.2326 1.00000
195 -3.1482 1.00000
196 -3.1471 1.00000
197 -3.1405 1.00000
198 -3.1382 1.00000
199 -3.1344 1.00000
200 -3.1307 1.00000
201 -3.0931 1.00000
202 -3.0867 1.00000
203 -3.0782 1.00000
204 -3.0650 1.00000
205 -3.0629 1.00000
206 -3.0405 1.00000
207 -3.0237 1.00000
208 -2.9872 1.00000
209 -2.9859 1.00000
210 -2.9773 1.00000
211 -2.9601 1.00000
212 -2.9574 1.00000
213 -2.9546 1.00000
214 -2.9425 1.00000
215 -2.9291 1.00000
216 -2.8590 1.00000
217 -2.7662 1.00000
218 -2.5805 1.00000
219 -2.5759 1.00000
220 -2.5731 1.00000
221 -2.5708 1.00000
222 -2.5667 1.00000
223 -2.5614 1.00000
224 -2.5055 1.00000
225 -2.5041 1.00000
226 -2.5022 1.00000
227 -2.4995 1.00000
228 -2.4979 1.00000
229 -2.4955 1.00000
230 -2.4564 1.00000
231 -2.4537 1.00000
232 -2.4487 1.00000
233 -2.3952 1.00000
234 -2.3869 1.00000
235 -2.3633 1.00000
236 -2.3102 1.00000
237 -2.3060 1.00000
238 -2.3014 1.00000
239 -2.2975 1.00000
240 -2.2961 1.00000
241 -2.2832 1.00000
242 -2.2394 1.00000
243 -2.2149 1.00000
244 -2.2100 1.00000
245 -2.2087 1.00000
246 -2.2043 1.00000
247 -2.1189 1.00000
248 -2.0626 1.00000
249 -1.9362 1.00000
250 -1.9284 1.00000
251 -1.9248 1.00000
252 -1.9060 1.00000
253 -1.9047 1.00000
254 -1.9024 1.00000
255 -1.8643 1.00000
256 -1.8537 1.00000
257 -1.8504 1.00000
258 -1.8356 1.00000
259 -1.8265 1.00000
260 -1.8234 1.00000
261 -1.8209 1.00000
262 -1.8173 1.00000
263 -1.7945 1.00000
264 -1.7922 1.00000
265 -1.7894 1.00000
266 -1.7876 1.00000
267 -1.7850 1.00000
268 -1.7786 1.00000
269 -1.6340 1.00000
270 -1.6280 1.00000
271 -1.6261 1.00000
272 -1.6115 1.00000
273 -1.6001 1.00000
274 -1.5969 1.00000
275 -1.5655 1.00000
276 -1.5595 1.00000
277 -1.5485 1.00000
278 -1.5441 1.00000
279 -1.5349 1.00000
280 -1.5165 1.00000
281 -1.4994 1.00000
282 -1.4943 1.00000
283 -1.4903 1.00000
284 -1.4860 1.00000
285 -1.4777 1.00000
286 -1.4704 1.00000
287 -1.4648 1.00000
288 -1.3497 1.00000
289 -1.3462 1.00000
290 -1.3345 1.00000
291 -1.3305 1.00000
292 -1.3274 1.00000
293 -1.3249 1.00000
294 -1.3120 1.00000
295 -1.2337 1.00000
296 -1.2288 1.00000
297 -1.2188 1.00000
298 -1.0421 1.00000
299 -1.0380 1.00000
300 -1.0092 1.00000
301 -0.8409 1.00000
302 -0.8321 1.00000
303 -0.8133 1.00000
304 -0.8087 1.00000
305 -0.8053 1.00000
306 -0.8025 1.00000
307 -0.7540 1.00000
308 -0.7513 1.00000
309 -0.7206 1.00000
310 -0.6180 1.00000
311 -0.6118 1.00000
312 -0.6097 1.00000
313 -0.6010 1.00000
314 -0.5996 1.00000
315 -0.5375 1.00000
316 -0.5014 1.00000
317 -0.4918 1.00000
318 -0.4363 1.00002
319 -0.4114 1.00032
320 -0.4089 1.00041
321 -0.4023 1.00078
322 -0.3027 0.91736
323 -0.2966 0.85423
324 -0.2518 0.17505
325 -0.2488 0.13878
326 -0.2369 0.03259
327 -0.2328 0.00922
328 -0.2307 -0.00082
329 -0.2285 -0.00945
330 -0.2271 -0.01445
331 -0.2252 -0.01985
332 -0.2234 -0.02418
333 -0.2220 -0.02696
334 -0.2187 -0.03182
335 -0.2010 -0.03025
336 -0.1782 -0.01102
337 -0.1759 -0.00961
338 -0.1741 -0.00858
339 -0.0313 -0.00000
340 -0.0178 -0.00000
341 -0.0137 -0.00000
342 -0.0078 -0.00000
343 0.0014 -0.00000
344 0.0031 -0.00000
345 0.0059 -0.00000
346 0.0065 -0.00000
347 0.0227 -0.00000
348 0.0240 -0.00000
349 0.0263 -0.00000
350 0.0308 -0.00000
351 0.0318 -0.00000
352 0.0350 -0.00000
353 0.1587 -0.00000
354 0.2959 -0.00000
355 0.3009 -0.00000
356 0.3092 -0.00000
357 0.3302 -0.00000
358 0.3309 -0.00000
359 0.3346 -0.00000
360 0.4250 -0.00000
361 0.6680 -0.00000
362 0.6724 -0.00000
363 0.7175 -0.00000
364 1.5984 0.00000
365 1.7850 0.00000
366 1.7869 0.00000
367 1.7896 0.00000
368 1.7914 0.00000
369 1.7925 0.00000
370 1.7930 0.00000
371 2.0589 0.00000
372 2.0679 0.00000
373 2.0972 0.00000
374 2.0996 0.00000
375 2.1116 0.00000
376 2.1185 0.00000
377 2.1265 0.00000
378 2.1359 0.00000
379 2.2712 0.00000
380 2.3102 0.00000
381 2.3126 0.00000
382 2.3236 0.00000
383 2.3283 0.00000
384 2.3370 0.00000
385 2.3674 0.00000
386 2.4583 0.00000
387 2.4636 0.00000
388 2.4924 0.00000
389 2.7977 0.00000
390 2.8034 0.00000
391 2.8106 0.00000
392 3.4012 0.00000
393 3.4269 0.00000
394 3.4335 0.00000
395 3.4400 0.00000
396 3.4613 0.00000
397 3.5330 0.00000
398 4.1552 0.00000
399 4.2406 0.00000
400 4.3092 0.00000
401 4.4094 0.00000
402 4.4265 0.00000
403 4.5092 0.00000
404 4.7361 0.00000
405 5.1304 0.00000
406 5.2151 0.00000
407 5.2347 0.00000
408 5.2663 0.00000
409 5.2814 0.00000
410 5.3090 0.00000
411 5.3424 0.00000
412 5.3842 0.00000
413 5.4920 0.00000
414 5.5821 0.00000
415 5.6512 0.00000
416 5.7463 0.00000
417 5.7912 0.00000
418 5.8190 0.00000
419 5.8562 0.00000
420 5.9093 0.00000
421 5.9623 0.00000
422 6.0477 0.00000
423 6.1266 0.00000
424 6.2319 0.00000
425 6.3038 0.00000
426 6.3324 0.00000
427 6.3670 0.00000
428 6.3877 0.00000
429 6.4340 0.00000
430 6.5321 0.00000
431 6.7477 0.00000
432 6.8402 0.00000
433 6.8545 0.00000
434 6.8881 0.00000
435 6.9179 0.00000
436 7.0064 0.00000
437 7.0379 0.00000
438 7.1010 0.00000
439 7.1265 0.00000
440 7.1453 0.00000
441 7.1633 0.00000
442 7.2313 0.00000
443 7.2849 0.00000
444 7.3335 0.00000
445 7.4212 0.00000
446 7.4475 0.00000
447 7.4730 0.00000
448 7.5230 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -22.8835 1.00000
2 -22.1988 1.00000
3 -21.4967 1.00000
4 -20.3661 1.00000
5 -10.3137 1.00000
6 -9.7996 1.00000
7 -9.6405 1.00000
8 -9.4735 1.00000
9 -8.9607 1.00000
10 -8.3526 1.00000
11 -8.3490 1.00000
12 -8.2850 1.00000
13 -7.6553 1.00000
14 -7.4685 1.00000
15 -7.4594 1.00000
16 -7.3917 1.00000
17 -7.3284 1.00000
18 -7.1547 1.00000
19 -7.1317 1.00000
20 -7.1274 1.00000
21 -7.1176 1.00000
22 -7.1059 1.00000
23 -6.9492 1.00000
24 -6.9426 1.00000
25 -6.8870 1.00000
26 -6.7883 1.00000
27 -6.7835 1.00000
28 -6.7641 1.00000
29 -6.7264 1.00000
30 -6.7190 1.00000
31 -6.6844 1.00000
32 -6.6141 1.00000
33 -6.5897 1.00000
34 -6.5751 1.00000
35 -6.5030 1.00000
36 -6.4960 1.00000
37 -6.4884 1.00000
38 -6.3941 1.00000
39 -6.3834 1.00000
40 -6.3788 1.00000
41 -6.3579 1.00000
42 -6.3537 1.00000
43 -6.2519 1.00000
44 -6.2455 1.00000
45 -6.2313 1.00000
46 -6.1954 1.00000
47 -6.1927 1.00000
48 -6.1545 1.00000
49 -6.1416 1.00000
50 -6.1358 1.00000
51 -6.0741 1.00000
52 -6.0730 1.00000
53 -6.0497 1.00000
54 -6.0435 1.00000
55 -6.0232 1.00000
56 -6.0208 1.00000
57 -6.0098 1.00000
58 -5.9947 1.00000
59 -5.9831 1.00000
60 -5.9812 1.00000
61 -5.9755 1.00000
62 -5.9697 1.00000
63 -5.9663 1.00000
64 -5.9638 1.00000
65 -5.8912 1.00000
66 -5.8861 1.00000
67 -5.8290 1.00000
68 -5.8092 1.00000
69 -5.7817 1.00000
70 -5.7471 1.00000
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72 -5.6835 1.00000
73 -5.6360 1.00000
74 -5.6258 1.00000
75 -5.6240 1.00000
76 -5.5768 1.00000
77 -5.5559 1.00000
78 -5.5501 1.00000
79 -5.4325 1.00000
80 -5.4294 1.00000
81 -5.3220 1.00000
82 -5.3148 1.00000
83 -5.2569 1.00000
84 -5.2514 1.00000
85 -5.2231 1.00000
86 -5.2037 1.00000
87 -5.1910 1.00000
88 -5.1064 1.00000
89 -5.1021 1.00000
90 -5.0852 1.00000
91 -5.0803 1.00000
92 -5.0500 1.00000
93 -5.0309 1.00000
94 -5.0209 1.00000
95 -5.0103 1.00000
96 -4.9729 1.00000
97 -4.9220 1.00000
98 -4.9110 1.00000
99 -4.8816 1.00000
100 -4.8517 1.00000
101 -4.8251 1.00000
102 -4.8093 1.00000
103 -4.8007 1.00000
104 -4.7760 1.00000
105 -4.7675 1.00000
106 -4.7403 1.00000
107 -4.7326 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64839
E6 (eV) : -19.8946
E8 (eV) : -17.7538
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385531.41222384777.76103************ -230.36530 258.32478 156.11945
Hartree395698.15616395091.48445************ -103.28169 181.43495 180.31071
E(xc) -2990.56876 -2991.20845 -3010.27141 -0.51121 0.28061 -0.19207
Local ************************799279.82814 307.78449 -433.76660 -343.94047
n-local 308.69971 309.12981 245.00051 -0.50855 0.23058 -0.59536
augment 3336.06984 3336.81936 3450.45916 1.16952 -0.72308 0.38522
Kinetic 9851.27665 9856.12664 10173.83804 25.64046 -6.02789 8.92884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62172 -39.55677 -26.57502 0.00270 -0.01749 -0.03503
-------------------------------------------------------------------------------------
Total -67.64076 -66.10885 1.96001 -0.06958 -0.26413 0.98130
in kB -35.04177 -34.24815 1.01540 -0.03605 -0.13684 0.50837
external pressure = -22.76 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.113E+01 -.102E+01 0.106E+04 -.116E+01 0.100E+01 -.106E+04 0.850E-02 0.520E-02 -.284E+00 0.477E-03 0.399E-03 -.203E-01
0.205E+01 -.222E+01 0.106E+04 -.206E+01 0.217E+01 -.106E+04 0.153E-01 0.277E-01 -.349E+00 0.378E-03 -.751E-04 -.206E-01
-.296E+01 0.200E+01 0.106E+04 0.295E+01 -.199E+01 -.106E+04 0.238E-01 -.177E-01 -.401E+00 -.255E-03 0.375E-04 -.203E-01
-.156E+00 0.148E+01 0.106E+04 0.145E+00 -.146E+01 -.106E+04 0.150E-01 -.149E-01 -.359E+00 0.395E-03 0.149E-03 -.204E-01
-.429E+00 0.353E+01 0.106E+04 0.357E+00 -.351E+01 -.106E+04 0.482E-01 -.122E-01 -.355E+00 0.360E-03 0.455E-03 -.202E-01
-.255E+00 -.136E+01 0.106E+04 0.269E+00 0.138E+01 -.106E+04 -.736E-02 -.149E-01 -.346E+00 -.192E-03 -.233E-03 -.207E-01
0.296E+01 0.134E+02 -.758E+03 -.317E+01 -.133E+02 0.758E+03 0.199E+00 -.972E-01 0.129E+00 0.820E-03 0.419E-03 -.219E-01
0.115E+02 -.118E+02 -.768E+03 -.115E+02 0.117E+02 0.768E+03 0.691E-02 0.137E+00 0.235E+00 0.673E-03 0.440E-03 -.218E-01
0.159E+02 0.890E+01 -.793E+03 -.156E+02 -.873E+01 0.793E+03 -.289E+00 -.165E+00 0.189E-01 0.309E-04 0.109E-03 -.219E-01
0.613E+01 -.520E+01 -.779E+03 -.612E+01 0.520E+01 0.778E+03 -.158E-01 0.523E-02 0.429E+00 0.197E-03 0.450E-04 -.217E-01
-.197E+01 0.144E+02 -.774E+03 0.201E+01 -.144E+02 0.774E+03 -.420E-01 -.212E-01 0.496E+00 0.790E-03 0.478E-03 -.216E-01
-.890E+00 -.759E+00 -.786E+03 0.912E+00 0.763E+00 0.786E+03 -.169E-01 0.205E-02 0.459E+00 0.119E-03 -.259E-04 -.216E-01
0.406E+01 0.113E+02 -.780E+03 -.406E+01 -.113E+02 0.779E+03 0.260E-02 0.939E-02 0.426E+00 0.136E-03 0.148E-03 -.218E-01
0.520E+01 -.548E+01 -.777E+03 -.516E+01 0.548E+01 0.777E+03 -.437E-01 0.458E-03 0.519E+00 0.589E-03 0.306E-03 -.216E-01
-.111E+02 -.753E+01 -.774E+03 0.111E+02 0.752E+01 0.773E+03 0.217E-02 0.117E-01 0.439E+00 -.720E-03 -.332E-03 -.219E-01
-.136E+02 0.950E+01 -.750E+03 0.136E+02 -.958E+01 0.750E+03 -.941E-03 0.801E-01 0.503E+00 -.203E-03 -.111E-03 -.219E-01
-.655E+01 -.129E+02 -.742E+03 0.654E+01 0.130E+02 0.742E+03 0.943E-02 -.207E-01 0.390E+00 -.146E-03 -.123E-03 -.220E-01
-.370E+01 0.401E+01 -.777E+03 0.373E+01 -.406E+01 0.776E+03 -.399E-01 0.499E-01 0.518E+00 -.627E-03 -.372E-03 -.219E-01
-.547E+01 -.885E+01 -.779E+03 0.547E+01 0.884E+01 0.779E+03 0.119E-02 0.356E-02 0.461E+00 -.564E-03 -.583E-03 -.219E-01
0.172E+01 0.150E+01 -.783E+03 -.175E+01 -.146E+01 0.783E+03 0.299E-01 -.372E-01 0.493E+00 -.539E-03 -.129E-03 -.217E-01
0.110E+01 -.140E+02 -.766E+03 -.116E+01 0.140E+02 0.766E+03 0.632E-01 -.326E-01 0.552E+00 -.144E-03 -.430E-03 -.217E-01
-.377E+01 0.446E+01 -.787E+03 0.377E+01 -.446E+01 0.787E+03 0.338E-02 0.730E-02 0.381E+00 -.387E-03 0.149E-03 -.214E-01
-.336E+02 0.233E+02 -.241E+04 0.340E+02 -.235E+02 0.241E+04 -.421E+00 0.133E+00 0.135E+01 -.605E-04 0.515E-04 -.851E-02
0.767E+01 0.773E+02 -.257E+04 -.753E+01 -.777E+02 0.257E+04 -.146E+00 0.348E+00 0.988E+00 0.591E-03 0.250E-03 -.756E-02
0.612E+02 0.281E+02 -.245E+04 -.614E+02 -.283E+02 0.245E+04 0.256E+00 0.223E+00 0.214E+01 0.580E-03 0.392E-03 -.690E-02
-.305E+02 0.555E+02 -.260E+04 0.306E+02 -.555E+02 0.259E+04 -.698E-02 0.432E-01 0.658E+00 0.256E-03 -.226E-03 -.778E-02
0.109E+02 -.837E+02 -.252E+04 -.108E+02 0.842E+02 0.252E+04 -.162E+00 -.441E+00 0.837E+00 0.305E-04 0.125E-03 -.803E-02
0.493E+01 -.212E+02 -.263E+04 -.494E+01 0.212E+02 0.263E+04 0.171E-01 -.479E-02 0.915E+00 -.331E-04 0.149E-03 -.757E-02
0.434E+02 -.477E+02 -.258E+04 -.436E+02 0.480E+02 0.258E+04 0.143E+00 -.252E+00 0.722E+00 0.500E-03 0.570E-03 -.759E-02
0.210E+01 0.109E+02 -.263E+04 -.210E+01 -.109E+02 0.263E+04 -.146E-02 0.326E-01 0.949E+00 0.737E-03 0.190E-03 -.736E-02
0.302E+02 0.394E+02 -.261E+04 -.304E+02 -.397E+02 0.261E+04 0.158E+00 0.321E+00 0.115E+01 -.305E-03 -.217E-03 -.709E-02
0.334E+02 0.796E+01 -.260E+04 -.337E+02 -.796E+01 0.260E+04 0.345E+00 -.248E-02 0.108E+01 -.152E-03 -.166E-03 -.743E-02
-.805E+01 0.175E+02 -.263E+04 0.804E+01 -.175E+02 0.263E+04 0.223E-02 0.524E-02 0.961E+00 -.551E-03 -.434E-03 -.748E-02
-.552E+02 0.108E+02 -.257E+04 0.553E+02 -.108E+02 0.257E+04 -.108E+00 -.334E-02 0.781E+00 -.386E-03 -.551E-03 -.799E-02
-.578E+01 0.715E+00 -.263E+04 0.579E+01 -.756E+00 0.263E+04 -.776E-02 0.418E-01 0.977E+00 -.179E-03 -.110E-03 -.728E-02
-.438E+02 -.595E+02 -.256E+04 0.439E+02 0.595E+02 0.256E+04 -.332E-01 0.202E-01 0.465E+00 -.626E-03 -.286E-04 -.801E-02
-.110E+01 -.324E+02 -.262E+04 0.114E+01 0.324E+02 0.262E+04 -.407E-01 0.877E-02 0.950E+00 -.527E-03 -.194E-03 -.746E-02
-.119E+02 -.221E+02 -.262E+04 0.119E+02 0.221E+02 0.262E+04 0.263E-01 0.102E-03 0.974E+00 0.975E-04 0.171E-03 -.741E-02
-.514E+02 0.852E+02 -.276E+03 0.556E+02 -.918E+02 0.274E+03 -.427E+01 0.668E+01 0.148E+01 0.291E-04 -.115E-03 0.577E-03
-.477E+02 -.694E+02 -.258E+03 0.513E+02 0.752E+02 0.255E+03 -.370E+01 -.586E+01 0.356E+01 0.155E-04 0.347E-04 0.492E-03
-.387E+02 0.266E+01 -.313E+03 0.457E+02 -.266E+01 0.315E+03 -.719E+01 -.540E-01 -.150E+01 0.502E-04 -.215E-04 0.582E-03
0.474E+02 -.823E+02 -.322E+03 -.505E+02 0.897E+02 0.323E+03 0.301E+01 -.748E+01 -.114E+01 -.887E-04 0.126E-03 0.627E-03
0.153E+01 0.301E+02 -.171E+04 -.341E+02 -.266E+02 0.173E+04 0.326E+02 -.349E+01 -.215E+02 -.521E-04 -.233E-03 0.346E-02
0.144E+03 0.564E+02 -.187E+04 -.165E+03 -.928E+02 0.187E+04 0.209E+02 0.365E+02 0.188E+01 -.267E-03 -.870E-04 0.371E-02
-.312E+03 0.304E+02 -.144E+04 0.358E+03 -.315E+02 0.144E+04 -.473E+02 0.120E+01 0.740E+01 0.485E-03 -.254E-03 0.485E-02
0.141E+03 -.245E+03 -.144E+04 -.164E+03 0.287E+03 0.145E+04 0.231E+02 -.422E+02 -.129E+02 -.265E-03 0.450E-03 0.488E-02
0.882E+02 0.192E+03 -.147E+04 -.924E+02 -.200E+03 0.148E+04 0.563E+01 0.743E+01 -.192E+01 0.577E-04 -.303E-03 0.478E-02
-----------------------------------------------------------------------------------------------
-.228E+02 0.696E+01 0.262E+02 0.284E-13 0.568E-13 -.864E-11 0.228E+02 -.696E+01 -.253E+02 -.282E-04 -.434E-03 -.871E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07196 6.39549 29.04548 -0.003166 0.003417 -0.070968
9.68679 8.79474 29.04433 0.000112 -0.003004 -0.069727
8.30158 6.39569 29.04484 0.002580 0.003636 -0.074198
6.91494 8.79611 29.04163 -0.001401 0.002229 -0.088874
12.45833 3.99429 29.04938 -0.001337 -0.000998 -0.058733
11.07207 1.59458 29.04430 -0.006448 -0.000089 -0.085697
9.68710 3.99410 29.04307 -0.000584 -0.003082 -0.087315
2.75758 1.59487 29.05018 -0.003368 0.001718 -0.063124
15.22943 8.79679 29.04188 -0.000852 0.007195 -0.081350
13.84342 6.39542 29.04644 -0.001754 0.004282 -0.061036
12.45826 8.79530 29.04304 0.000942 0.002439 -0.082823
5.52880 6.39575 29.04448 0.000953 0.003555 -0.064909
8.30181 1.59329 29.04377 0.005899 -0.000623 -0.086405
6.91523 3.99391 29.04449 0.002689 0.000656 -0.062279
5.52898 1.59344 29.04847 0.002129 -0.001713 -0.063203
4.14247 3.99405 29.04857 -0.001641 0.001314 -0.072686
12.45840 7.19307 2.27864 0.001434 -0.009674 0.032239
11.07427 4.79449 2.27885 0.008637 0.000200 0.025857
9.68762 7.19402 2.28103 0.002161 -0.002239 0.049451
13.84767 4.79203 2.28870 0.014405 -0.013729 0.078970
11.07197 9.59425 2.27904 -0.006479 -0.001374 0.030518
4.14384 2.39701 2.29064 -0.010213 0.011640 0.066609
8.30321 9.59572 2.27752 0.007841 0.002376 0.024388
12.46627 2.39737 2.28679 0.033131 0.016379 0.055362
8.30197 4.79414 2.27463 0.003176 0.003798 0.021819
6.91623 7.19536 2.27464 0.004429 0.000525 0.027782
5.52749 4.79284 2.28099 -0.014957 -0.009292 0.057460
15.23011 7.19149 2.27653 0.000714 -0.026579 0.037992
9.68917 2.39315 2.27815 0.011093 -0.005194 0.028362
13.84501 9.59617 2.27760 0.004449 0.003083 0.025015
6.91155 2.39496 2.27914 -0.023306 0.008857 0.034037
16.61741 9.59788 2.27495 0.006459 0.004633 0.019540
5.51950 3.19344 4.54710 -0.004098 -0.002414 0.031313
4.14570 5.58637 4.54859 0.002837 0.009324 0.044000
2.77279 3.19783 4.57081 -0.000610 0.002843 0.053333
12.45861 5.59043 4.53672 -0.001586 0.002196 0.045204
6.91958 0.79171 4.53028 0.002770 0.005026 0.033701
11.07711 7.99077 4.53279 0.004901 0.006454 0.032865
4.14412 0.78610 4.53651 -0.000615 0.001658 0.043479
13.84953 7.99363 4.52571 0.001011 0.003393 0.034463
9.68935 5.58649 4.53398 -0.000567 -0.001944 0.032308
8.30717 3.18355 4.52002 -0.000278 0.002286 0.028140
6.92079 5.59628 4.52228 -0.000366 0.002693 0.036866
11.07966 3.18695 4.53018 -0.004424 0.004064 0.040890
8.30137 7.99287 4.53077 -0.003577 0.001607 0.036691
1.37372 0.79396 4.53039 -0.002444 0.001413 0.033363
5.52822 7.99847 4.51951 -0.001703 -0.000331 0.035458
9.69050 0.79084 4.53687 -0.000227 0.003188 0.031555
6.93418 3.98363 6.77850 0.008118 -0.001407 -0.040064
5.53720 1.56459 6.82804 -0.000346 0.012281 -0.003394
4.13508 3.98476 6.89584 0.008195 -0.005655 -0.030419
8.30695 1.58098 6.84242 -0.003307 0.009649 -0.000455
5.54327 6.40938 6.81050 -0.006045 -0.011964 0.008230
15.23352 8.78990 6.83432 -0.000196 0.005887 -0.012833
13.83459 6.40415 6.82684 0.004860 -0.003145 -0.002170
12.46248 8.78525 6.83413 -0.001136 0.005481 -0.012434
2.75228 1.56606 6.83659 0.000034 0.006695 -0.001925
12.43984 3.98752 6.83754 0.001038 0.000812 -0.008602
11.07422 1.58365 6.83805 -0.007723 0.003105 -0.008980
9.69427 3.98443 6.83490 -0.013870 0.007919 0.004539
9.69012 8.78047 6.83620 -0.005139 0.000669 -0.014314
8.31065 6.38967 6.84051 -0.014822 -0.012728 0.020030
6.91912 8.78647 6.83108 -0.001282 -0.001888 -0.014599
11.07206 6.38752 6.83825 -0.005650 0.002022 -0.015184
7.41804 3.42623 9.46317 -0.076728 0.105067 -0.066314
7.37042 4.96491 9.19238 -0.052970 -0.084371 -0.014442
5.23000 4.22337 9.36319 -0.127012 -0.050174 -0.110040
3.91053 5.09592 9.29802 -0.003387 -0.135854 -0.003348
6.88409 4.23241 9.65304 0.024076 -0.000485 -0.585845
4.24839 4.18438 9.15933 -0.083028 0.095045 0.015882
8.59545 4.41590 11.74863 -1.057373 0.094089 0.427790
6.49586 5.66853 12.33141 0.030044 0.074251 -0.180268
7.13778 4.41685 11.97866 1.354894 -0.161100 0.613457
-----------------------------------------------------------------------------------
total drift: 0.000712 0.000470 -0.007050
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4325557675 eV
energy without entropy= -455.4340034978 energy(sigma->0) = -455.43303834
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.376 0.215 7.203 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.215 7.204 7.793
5 0.376 0.215 7.202 7.793
6 0.376 0.214 7.205 7.795
7 0.375 0.215 7.203 7.793
8 0.376 0.215 7.202 7.793
9 0.375 0.214 7.205 7.794
10 0.375 0.215 7.203 7.793
11 0.375 0.215 7.203 7.793
12 0.375 0.215 7.203 7.793
13 0.375 0.214 7.205 7.794
14 0.375 0.215 7.203 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.214 7.203 7.794
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.198 7.839
19 0.366 0.275 7.197 7.838
20 0.366 0.274 7.198 7.837
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.275 7.198 7.839
24 0.365 0.273 7.201 7.840
25 0.366 0.275 7.198 7.839
26 0.367 0.275 7.197 7.839
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.201 7.840
29 0.367 0.275 7.196 7.837
30 0.366 0.274 7.196 7.837
31 0.365 0.274 7.201 7.840
32 0.366 0.275 7.196 7.837
33 0.366 0.274 7.197 7.837
34 0.365 0.273 7.198 7.836
35 0.366 0.274 7.193 7.832
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.198 7.836
39 0.365 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.198 7.836
42 0.367 0.274 7.198 7.839
43 0.367 0.274 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.837
46 0.366 0.273 7.198 7.837
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.838
49 0.376 0.224 7.216 7.815
50 0.375 0.213 7.210 7.798
51 0.354 0.235 7.172 7.760
52 0.376 0.215 7.205 7.796
53 0.376 0.215 7.213 7.805
54 0.376 0.215 7.201 7.792
55 0.377 0.215 7.210 7.802
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.795
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.203 7.795
61 0.376 0.216 7.200 7.792
62 0.377 0.217 7.204 7.799
63 0.376 0.216 7.200 7.792
64 0.376 0.216 7.200 7.792
65 1.148 0.612 0.346 2.106
66 1.137 0.617 0.340 2.094
67 1.136 0.701 0.335 2.172
68 1.163 0.618 0.346 2.128
69 0.147 0.642 0.000 0.789
70 0.147 0.638 0.000 0.786
71 0.155 0.621 0.000 0.776
72 0.155 0.623 0.000 0.778
73 0.524 0.690 0.107 1.321
--------------------------------------------------
tot 29.42 21.43 462.32 513.16
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 0.000 0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.000 0.000
36 -0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 -0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 -0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 -0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 -0.000 -0.000 0.000 0.000
51 -0.000 -0.000 -0.000 -0.000
52 -0.000 -0.000 0.000 0.000
53 -0.000 -0.000 -0.000 -0.000
54 -0.000 -0.000 0.000 0.000
55 -0.000 -0.000 -0.000 -0.000
56 -0.000 -0.000 0.000 -0.000
57 -0.000 -0.000 -0.000 -0.000
58 -0.000 -0.000 -0.000 -0.000
59 -0.000 -0.000 -0.000 -0.000
60 -0.000 -0.000 -0.000 -0.000
61 -0.000 -0.000 -0.000 -0.000
62 -0.000 -0.000 -0.000 -0.000
63 -0.000 -0.000 -0.000 -0.000
64 -0.000 -0.000 -0.000 -0.000
65 -0.000 -0.000 -0.000 -0.000
66 0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 -0.000
68 -0.000 -0.000 0.000 -0.000
69 -0.000 0.000 0.000 0.000
70 -0.000 0.000 -0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 -0.000 0.000 0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6267.856
User time (sec): 5081.461
System time (sec): 1186.395
Elapsed time (sec): 6270.642
Maximum memory used (kb): 202432.
Average memory used (kb): N/A
Minor page faults: 638290
Major page faults: 6
Voluntary context switches: 3225